From 1f909057e43c5a981366670fb6fc4d73bb8504fe Mon Sep 17 00:00:00 2001
From: Richard West <r.west@northeastern.edu>
Date: Mon, 11 May 2026 16:52:53 -0400
Subject: [PATCH 01/15] Fix to_cantera() to use equation string, avoiding
 Cantera third-body misidentification
MIME-Version: 1.0
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Cantera's Python API, when constructing ct.Reaction from reactants/products
dicts, silently re-interprets any species with net-zero stoichiometry (equal
count on both sides — a spectator or surface catalyst) as a third-body
collider.  This mutates input_data: the equation string has the spectator's
stoichiometry doubled and a spurious 'efficiencies' entry is added.  The
corrupted YAML cannot be round-tripped.
This affects all rate types (ArrheniusRate, InterfaceArrheniusRate,
StickingArrheniusRate, PlogRate, ChebyshevRate) and is reproducible on
Cantera 3.1.0 and 3.2.0.  A bug report has been filed with the Cantera
project.

Fix: replace the reactants/products dict form of ct.Reaction with the
equation-string form for all non-third-body reaction types.  Passing an
equation string avoids the misidentification entirely.  ThirdBody, Troe, and
Lindemann reactions are left using the dict form because they require the
third_body= keyword parameter, and their species do not appear on both sides
so the bug does not affect them.

A nested helper _ct_equation() is added inside to_cantera() to build the
equation string from the already-computed ct_reactants / ct_products dicts.

Also adds a regression test (test_reaction_to_dicts_surface_spectator_species) that
verifies no 'efficiencies' key and no doubled stoichiometry appear for a SurfaceArrhenius
reaction where the same surface species appears on both sides.

Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
---
 rmgpy/reaction.py               | 43 +++++++++++++++++++++------------
 test/rmgpy/yaml_cantera1Test.py | 40 ++++++++++++++++++++++++++++++
 2 files changed, 67 insertions(+), 16 deletions(-)

diff --git a/rmgpy/reaction.py b/rmgpy/reaction.py
index 63e1d278f1..229545f3c9 100644
--- a/rmgpy/reaction.py
+++ b/rmgpy/reaction.py
@@ -322,29 +322,48 @@ def to_cantera(self, species_list=None, use_chemkin_identifier=False):
         if not self.kinetics:
             raise Exception('Cantera reaction cannot be created because there was no kinetics.')
 
+        # Build an equation string from the stoichiometry dicts.
+        # Passing equation= to ct.Reaction avoids a Cantera API bug where any
+        # species present in both reactants and products dicts is misidentified
+        # as a third-body collider, corrupting input_data with spurious
+        # 'efficiencies' and doubled stoichiometry in the equation string.
+        # Third-body reaction types (ThirdBody/Troe/Lindemann) are exempt: they
+        # require the third_body= keyword and their species do not appear on
+        # both sides, so the bug does not affect them.
+        def _ct_equation(reactants, products, reversible):
+            def fmt(d):
+                return " + ".join(
+                    f"{stoich} {name}" if stoich > 1 else name
+                    for name, stoich in d.items()
+                )
+            arrow = " <=> " if reversible else " => "
+            return fmt(reactants) + arrow + fmt(products)
+
+        ct_equation = _ct_equation(ct_reactants, ct_products, self.reversible)
+
         # Create the Cantera reaction object,
         # with the correct type of kinetics object
         # but don't actually set its kinetics (we do that at the end)
         if isinstance(self.kinetics, Arrhenius):
             # Create an Elementary Reaction
             if isinstance(self.kinetics, SurfaceArrhenius):  # SurfaceArrhenius inherits from Arrhenius
-                ct_reaction = ct.Reaction(reactants=ct_reactants, products=ct_products, rate=ct.InterfaceArrheniusRate())
+                ct_reaction = ct.Reaction(equation=ct_equation, rate=ct.InterfaceArrheniusRate())
             else:
-                ct_reaction = ct.Reaction(reactants=ct_reactants, products=ct_products, rate=ct.ArrheniusRate())
+                ct_reaction = ct.Reaction(equation=ct_equation, rate=ct.ArrheniusRate())
         elif isinstance(self.kinetics, MultiArrhenius):
             # Return a list of elementary reactions which are duplicates
-            ct_reaction = [ct.Reaction(reactants=ct_reactants, products=ct_products, rate=ct.ArrheniusRate())
+            ct_reaction = [ct.Reaction(equation=ct_equation, rate=ct.ArrheniusRate())
                             for arr in self.kinetics.arrhenius]
 
         elif isinstance(self.kinetics, PDepArrhenius):
-            ct_reaction = ct.Reaction(reactants=ct_reactants, products=ct_products, rate=ct.PlogRate())
+            ct_reaction = ct.Reaction(equation=ct_equation, rate=ct.PlogRate())
 
         elif isinstance(self.kinetics, MultiPDepArrhenius):
-            ct_reaction = [ct.Reaction(reactants=ct_reactants, products=ct_products, rate=ct.PlogRate())
+            ct_reaction = [ct.Reaction(equation=ct_equation, rate=ct.PlogRate())
                             for arr in self.kinetics.arrhenius]
 
         elif isinstance(self.kinetics, Chebyshev):
-            ct_reaction = ct.Reaction(reactants=ct_reactants, products=ct_products, rate=ct.ChebyshevRate())
+            ct_reaction = ct.Reaction(equation=ct_equation, rate=ct.ChebyshevRate())
 
         elif isinstance(self.kinetics, ThirdBody):
             if ct_collider:
@@ -393,18 +412,10 @@ def to_cantera(self, species_list=None, use_chemkin_identifier=False):
                 )
 
         elif isinstance(self.kinetics, SurfaceArrhenius):
-            ct_reaction = ct.Reaction(
-                reactants=ct_reactants,
-                products=ct_products,
-                rate=ct.InterfaceArrheniusRate()
-            )
+            ct_reaction = ct.Reaction(equation=ct_equation, rate=ct.InterfaceArrheniusRate())
 
         elif isinstance(self.kinetics, StickingCoefficient):
-            ct_reaction = ct.Reaction(
-                reactants=ct_reactants,
-                products=ct_products,
-                rate=ct.StickingArrheniusRate()
-            )
+            ct_reaction = ct.Reaction(equation=ct_equation, rate=ct.StickingArrheniusRate())
 
         else:
             raise NotImplementedError(f"Unable to set cantera kinetics for {self.kinetics}")
diff --git a/test/rmgpy/yaml_cantera1Test.py b/test/rmgpy/yaml_cantera1Test.py
index 06ea5397e9..6d6cb4ec60 100644
--- a/test/rmgpy/yaml_cantera1Test.py
+++ b/test/rmgpy/yaml_cantera1Test.py
@@ -294,6 +294,46 @@ def test_reaction_to_dicts_coverage_dependence(self):
         # 5 kJ/mol = 5000 J/mol → ×1000 → 5 000 000 J/kmol
         assert np.isclose(cov["E"], 5e6)
 
+    def test_reaction_to_dicts_surface_spectator_species(self):
+        """SurfaceArrhenius with a spectator species on both sides must not produce efficiencies.
+
+        Cantera's Python API misidentifies a species with equal stoichiometry on
+        both sides (a net spectator / surface catalyst) as a third-body collider,
+        causing input_data to include a spurious 'efficiencies' entry and doubled
+        stoichiometry in the equation string.  reaction_to_dicts must detect and
+        fix this.
+        """
+        # Build a second surface species to act as spectator (adsorbed oxygen)
+        ox = _make_surface_species(
+            "O_X",
+            "1 O u0 p2 c0 {2,D}\n2 X u0 p0 c0 {1,D}",
+            index=6,
+        )
+        # H_X(5) + O_X(6) <=> X(4) + O_X(6)  — O_X is spectator on both sides
+        kin = SurfaceArrhenius(
+            A=(4.18e20, "m^2/(mol*s)"), n=0.0, Ea=(148.7, "kJ/mol"), T0=(1, "K")
+        )
+        rxn = Reaction(
+            reactants=[self.hx, ox],
+            products=[self.x, ox],
+            kinetics=kin,
+        )
+        species_list = self.all_surface + [ox]
+        entries = reaction_to_dicts(rxn, species_list)
+        d = entries[0]
+        assert "efficiencies" not in d, (
+            "Spurious 'efficiencies' must not appear for a SurfaceArrhenius reaction "
+            "even when a species appears on both sides."
+        )
+        eq = d["equation"]
+        # O_X(6) should appear exactly once on each side, not doubled
+        assert eq.count("O_X(6)") == 2, (
+            f"Spectator O_X should appear once per side in: {eq}"
+        )
+        assert "2 O_X" not in eq, (
+            f"Spectator stoichiometry should not be doubled in: {eq}"
+        )
+
 
 class TestCanteraWriter1:
     """Tests for the CanteraWriter1 class."""

From 70fb16cc67cccdd43991ba258f8d2cbdd295304a Mon Sep 17 00:00:00 2001
From: Danielle Lucey <lucey.da@northeastern.edu>
Date: Mon, 11 May 2026 18:16:23 -0400
Subject: [PATCH 02/15] [yaml_cantera2] Use full elements list, like in antera1
 method

defines base elements from existing list, but also includes custom elements
and surface site as done in cantera1 method
---
 rmgpy/yaml_cantera2.py | 25 +++++++++++++++++++++++--
 1 file changed, 23 insertions(+), 2 deletions(-)

diff --git a/rmgpy/yaml_cantera2.py b/rmgpy/yaml_cantera2.py
index b5fd10500f..0c87d15cdb 100644
--- a/rmgpy/yaml_cantera2.py
+++ b/rmgpy/yaml_cantera2.py
@@ -201,6 +201,25 @@ def save_cantera_model(model_container, path, site_density=None, verbose=False):
         # sort_keys=False ensures 'units' comes first, then 'phases', etc.
         yaml.dump(yaml_data, f, Dumper=Dumper, sort_keys=False, default_flow_style=None)
 
+def get_elements_lists():
+    """
+    Returns custom element definitions and the full elements list for phases.
+    """
+    from rmgpy.molecule.element import get_element
+    elements_list = ['H', 'C', 'O', 'N', 'Ne', 'Ar', 'He', 'Si', 'S',
+                     'F', 'Cl', 'Br', 'I', 'E']
+    isotopes = (('H', 2), ('H', 3), ('C', 13), ('O', 18))
+    custom_elements = []
+    for symbol, isotope in isotopes:
+        element = get_element(symbol, isotope=isotope)
+        chemkin_name = element.chemkin_name
+        mass = 1000 * element.mass
+        custom_elements.append({'symbol': chemkin_name, 'atomic-weight': mass})
+        elements_list.append(chemkin_name)
+    # Surface sites
+    elements_list.append('X')
+    custom_elements.append({'symbol': 'X', 'atomic-weight': 195.083})
+    return custom_elements, elements_list
 
 def generate_cantera_data(species_list,
                           reaction_list,
@@ -253,8 +272,10 @@ def generate_cantera_data(species_list,
             gas_reactions.append(rxn)
 
     # --- 3. Phase Definitions ---
-    base_elements = ['H', 'C', 'O', 'N', 'Ne', 'Ar', 'He', 'Si', 'S', 'F', 'Cl', 'Br', 'I', 'E']
-    elements_set = set(base_elements)
+    custom_elements, all_elements = get_elements_lists()
+    
+    data['elements'] = custom_elements
+    elements_set = set(all_elements)
 
     if search_for_additional_elements:
         for spc in sorted_species:

From baeb6ee4f79e29d734bdac2ea7eff90627209fea Mon Sep 17 00:00:00 2001
From: Danielle Lucey <lucey.da@northeastern.edu>
Date: Mon, 11 May 2026 20:44:47 -0400
Subject: [PATCH 03/15] counts surface sites and assigns the corresponding
 field

---
 rmgpy/yaml_cantera2.py | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/rmgpy/yaml_cantera2.py b/rmgpy/yaml_cantera2.py
index 0c87d15cdb..06eec271dc 100644
--- a/rmgpy/yaml_cantera2.py
+++ b/rmgpy/yaml_cantera2.py
@@ -408,6 +408,10 @@ def species_to_dict(species, species_list, verbose=False):
         },
     }
 
+    if species.contains_surface_site():
+        num_sites = sum(1 for atom in mol.atoms if atom.symbol == 'X')
+        species_entry['sites'] = num_sites
+
     # Transport (if available) - Only relevant for gas phase usually
     if species.transport_data and not species.contains_surface_site():
         td = species.transport_data

From a39276ae8fd5e2d0dbd5edd012d6bf38f598d2db Mon Sep 17 00:00:00 2001
From: Richard West <r.west@northeastern.edu>
Date: Tue, 12 May 2026 13:46:26 -0400
Subject: [PATCH 04/15] use mol.number_of_surface_sites() instead of inline
 X-atom count

Replaces the ad-hoc sum over atoms with the existing Molecule API method,
and only emits the 'sites' field when a species occupies more than one site
(monodentate adsorbates with sites=1 don't need the field).

Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
---
 rmgpy/yaml_cantera2.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/rmgpy/yaml_cantera2.py b/rmgpy/yaml_cantera2.py
index 06eec271dc..cac4d32da9 100644
--- a/rmgpy/yaml_cantera2.py
+++ b/rmgpy/yaml_cantera2.py
@@ -408,8 +408,8 @@ def species_to_dict(species, species_list, verbose=False):
         },
     }
 
-    if species.contains_surface_site():
-        num_sites = sum(1 for atom in mol.atoms if atom.symbol == 'X')
+    num_sites = mol.number_of_surface_sites()
+    if num_sites > 1:
         species_entry['sites'] = num_sites
 
     # Transport (if available) - Only relevant for gas phase usually

From 007028cd5e7c3e3c4b4bc4c06ff10e0bed56301b Mon Sep 17 00:00:00 2001
From: Danielle Lucey <lucey.da@northeastern.edu>
Date: Mon, 11 May 2026 20:46:05 -0400
Subject: [PATCH 05/15] adds transport note to each species, not just in
 annotated yaml to match ck2yaml

---
 rmgpy/yaml_cantera1.py | 13 ++++++-------
 rmgpy/yaml_cantera2.py |  2 +-
 2 files changed, 7 insertions(+), 8 deletions(-)

diff --git a/rmgpy/yaml_cantera1.py b/rmgpy/yaml_cantera1.py
index db2928b0c9..3c29a95e00 100644
--- a/rmgpy/yaml_cantera1.py
+++ b/rmgpy/yaml_cantera1.py
@@ -394,13 +394,12 @@ def species_to_dict(species, all_species=None, verbose=False):
     cantera_species = species.to_cantera(use_chemkin_identifier=True, all_species=all_species)
     species_data = cantera_species.input_data
 
-    if verbose:
-        try:
-            transport_comment = species.transport_data.comment
-            if transport_comment:
-                species_data["transport"]["note"] = transport_comment
-        except AttributeError:
-            pass
+    try:
+        transport_comment = species.transport_data.comment
+        if transport_comment:
+            species_data["transport"]["note"] = transport_comment
+    except AttributeError:
+        pass
 
     if "size" in species_data:
         sites = species_data["size"]
diff --git a/rmgpy/yaml_cantera2.py b/rmgpy/yaml_cantera2.py
index cac4d32da9..49820010ef 100644
--- a/rmgpy/yaml_cantera2.py
+++ b/rmgpy/yaml_cantera2.py
@@ -428,7 +428,7 @@ def species_to_dict(species, species_list, verbose=False):
             transport_dict['polarizability'] = td.polarizability.value_si * 1e30  # Angstrom^3
         if getattr(td, 'rotrelaxcollnum', None) and td.rotrelaxcollnum != 0.0:
             transport_dict['rotational-relaxation'] = td.rotrelaxcollnum
-        if verbose and td.comment:
+        if td.comment:
             transport_dict['note'] = td.comment.strip()
         species_entry['transport'] = transport_dict
 

From ee62ce3651dd3bcf85a8fbb64ad94543e12e226a Mon Sep 17 00:00:00 2001
From: Richard West <r.west@northeastern.edu>
Date: Tue, 12 May 2026 13:54:59 -0400
Subject: [PATCH 06/15] Restore verbose gate on transport notes; strip them
 from ck2yaml non-annotated file

The way things are set up currently, transport notes belong in annotated output only.
The previous commit removed the verbose guards, to match the ck2yaml version.
Yes, we want them consistent,  but for now make it so the
non-annotated yaml files have no comments/notes, in any version.

Instead: restore if-verbose gating in both yaml_cantera1 and yaml_cantera2, and
strip transport notes from cantera_from_ck/chem.yaml after ck2yaml generates it
when verbose_comments is False, so all three non-annotated files are consistent.

To remove them from the ck2yaml-generated file, we can use a regex to
remove 'note:' lines and their indented continuations .
Avoieds yaml.safe_load + yaml.dump (which reformats the whole file)

Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
---
 rmgpy/rmg/main.py      | 10 ++++++++++
 rmgpy/yaml_cantera1.py | 13 +++++++------
 rmgpy/yaml_cantera2.py |  2 +-
 3 files changed, 18 insertions(+), 7 deletions(-)

diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py
index de65508cd1..a9539d5da5 100644
--- a/rmgpy/rmg/main.py
+++ b/rmgpy/rmg/main.py
@@ -1346,6 +1346,16 @@ def execute(self, initialize=True, **kwargs):
                     if os.path.exists(annotated):
                         self.generate_cantera_files_from_chemkin(annotated)
 
+            # Strip transport notes from the non-annotated ck2yaml file to match the non-verbose RMG writers
+            ck_chem_yaml = os.path.join(self.output_directory, "cantera_from_ck", "chem.yaml")
+            if os.path.exists(ck_chem_yaml):
+                with open(ck_chem_yaml) as f:
+                    ck_text = f.read()
+                # Remove 'note:' lines and their indented continuations (multi-line values are more-indented)
+                ck_text = re.sub(r'^( +)note:.*\n(?:\1 +[^\n]*\n)*', '', ck_text, flags=re.MULTILINE)
+                with open(ck_chem_yaml, "w") as f:
+                    f.write(ck_text)
+
             # Compare translated Cantera files against directly generated Cantera files
             if translated_cantera_file and self.cantera1_writer_config and self.cantera1_writer_config.enabled:
                 compare_yaml_files_and_report(translated_cantera_file,
diff --git a/rmgpy/yaml_cantera1.py b/rmgpy/yaml_cantera1.py
index 3c29a95e00..db2928b0c9 100644
--- a/rmgpy/yaml_cantera1.py
+++ b/rmgpy/yaml_cantera1.py
@@ -394,12 +394,13 @@ def species_to_dict(species, all_species=None, verbose=False):
     cantera_species = species.to_cantera(use_chemkin_identifier=True, all_species=all_species)
     species_data = cantera_species.input_data
 
-    try:
-        transport_comment = species.transport_data.comment
-        if transport_comment:
-            species_data["transport"]["note"] = transport_comment
-    except AttributeError:
-        pass
+    if verbose:
+        try:
+            transport_comment = species.transport_data.comment
+            if transport_comment:
+                species_data["transport"]["note"] = transport_comment
+        except AttributeError:
+            pass
 
     if "size" in species_data:
         sites = species_data["size"]
diff --git a/rmgpy/yaml_cantera2.py b/rmgpy/yaml_cantera2.py
index 49820010ef..cac4d32da9 100644
--- a/rmgpy/yaml_cantera2.py
+++ b/rmgpy/yaml_cantera2.py
@@ -428,7 +428,7 @@ def species_to_dict(species, species_list, verbose=False):
             transport_dict['polarizability'] = td.polarizability.value_si * 1e30  # Angstrom^3
         if getattr(td, 'rotrelaxcollnum', None) and td.rotrelaxcollnum != 0.0:
             transport_dict['rotational-relaxation'] = td.rotrelaxcollnum
-        if td.comment:
+        if verbose and td.comment:
             transport_dict['note'] = td.comment.strip()
         species_entry['transport'] = transport_dict
 

From 62ed6e70359328f549bf6eed78df409c1bcc5096 Mon Sep 17 00:00:00 2001
From: Danielle Lucey <lucey.da@northeastern.edu>
Date: Mon, 11 May 2026 20:47:31 -0400
Subject: [PATCH 07/15] separates gas reactions and surface reactions to match
 ck2yaml

---
 rmgpy/yaml_cantera2.py | 30 ++++++++++++++++++++----------
 1 file changed, 20 insertions(+), 10 deletions(-)

diff --git a/rmgpy/yaml_cantera2.py b/rmgpy/yaml_cantera2.py
index cac4d32da9..55729ff2f2 100644
--- a/rmgpy/yaml_cantera2.py
+++ b/rmgpy/yaml_cantera2.py
@@ -296,9 +296,10 @@ def generate_cantera_data(species_list,
         'elements': sorted(list(elements_set)),
         'species': [get_label(spc, species_list) for spc in gas_species],
         'kinetics': 'gas',
-        'reactions': 'declared-species',
     }
 
+    if surface_species:
+        gas_phase_def['reactions'] = ['gas-reactions']
     if is_plasma:
         gas_phase_def['transport'] = 'ionized-gas'
         # Plasma specific defaults
@@ -327,8 +328,8 @@ def generate_cantera_data(species_list,
             'elements': sorted(list(elements_set)),
             'species': [get_label(sp, species_list) for sp in surface_species],
             'kinetics': 'surface',
-            'reactions': 'declared-species',
-            'site-density': site_density or default_site_density
+            'reactions': ['surface-reactions'],
+            'site-density': site_density or default_site_density,
         }
         if has_coverage_dependence:
             surface_phase_def['reference-state-coverage'] = 0.11
@@ -341,16 +342,25 @@ def generate_cantera_data(species_list,
         species_data.append(species_to_dict(sp, species_list, verbose=verbose))
     data['species'] = species_data
 
-    reaction_data = list()
+    # Build separate reaction lists for each phase if there are two phases
+    gas_reaction_data = list()
     for rxn in gas_reactions:
         entries = reaction_to_dict_list(rxn, species_list, verbose=verbose)
         if entries:
-            reaction_data.extend(entries)
-    for rxn in surface_reactions:
-        entries = reaction_to_dict_list(rxn, species_list, verbose=verbose)
-        if entries:
-            reaction_data.extend(entries)
-    data['reactions'] = reaction_data
+            gas_reaction_data.extend(entries)
+
+    if surface_species:
+        data['gas-reactions'] = gas_reaction_data
+    else:
+        data['reactions'] = gas_reaction_data
+
+    if surface_reactions:
+        surface_reaction_data = list()
+        for rxn in surface_reactions:
+            entries = reaction_to_dict_list(rxn, species_list, verbose=verbose)
+            if entries:
+                surface_reaction_data.extend(entries)
+        data['surface-reactions'] = surface_reaction_data
 
     return data
 

From 3de90ac3152d0ec7e143c3f314ba6bf6f5899840 Mon Sep 17 00:00:00 2001
From: Danielle Lucey <lucey.da@northeastern.edu>
Date: Mon, 11 May 2026 20:36:24 -0400
Subject: [PATCH 08/15] adds 'state' to gas and surface phases to match ck2yaml

---
 rmgpy/yaml_cantera1.py | 1 +
 rmgpy/yaml_cantera2.py | 2 ++
 2 files changed, 3 insertions(+)

diff --git a/rmgpy/yaml_cantera1.py b/rmgpy/yaml_cantera1.py
index db2928b0c9..6d542643f5 100644
--- a/rmgpy/yaml_cantera1.py
+++ b/rmgpy/yaml_cantera1.py
@@ -265,6 +265,7 @@ def get_phases_with_surface(spcs, surface_site_density, has_coverage_dependence=
   kinetics: surface
   reactions: [site0-reactions]
   site-density: {surface_site_density * 1e-4 }
+  state: {{T: 300.0, P: 1 atm}}
 """
     # surface_site_density * 1e-4 #in units of mol/cm^2
 
diff --git a/rmgpy/yaml_cantera2.py b/rmgpy/yaml_cantera2.py
index 55729ff2f2..031d387011 100644
--- a/rmgpy/yaml_cantera2.py
+++ b/rmgpy/yaml_cantera2.py
@@ -311,6 +311,7 @@ def generate_cantera_data(species_list,
     else:
         gas_phase_def['transport'] = 'mixture-averaged'
 
+    gas_phase_def['state'] = {'T': 300.0, 'P': '1 atm'}
     phases.append(gas_phase_def)
 
     if surface_species:
@@ -330,6 +331,7 @@ def generate_cantera_data(species_list,
             'kinetics': 'surface',
             'reactions': ['surface-reactions'],
             'site-density': site_density or default_site_density,
+            'state': {'T': 300.0, 'P': '1 atm'},
         }
         if has_coverage_dependence:
             surface_phase_def['reference-state-coverage'] = 0.11

From 7dc2668cbd10593b9084f137e4292fa3e170ac52 Mon Sep 17 00:00:00 2001
From: Danielle Lucey <lucey.da@northeastern.edu>
Date: Mon, 11 May 2026 20:54:57 -0400
Subject: [PATCH 09/15] tests for entries and fields that are expected from
 ck2yaml and compares cantera2 writer to ck2yaml as is done for cantera1

---
 test/rmgpy/yaml_cantera1Test.py |  97 +++++++++++
 test/rmgpy/yaml_cantera2Test.py | 290 +++++++++++++++++++++++++++++++-
 2 files changed, 386 insertions(+), 1 deletion(-)

diff --git a/test/rmgpy/yaml_cantera1Test.py b/test/rmgpy/yaml_cantera1Test.py
index 6d6cb4ec60..0835f3e448 100644
--- a/test/rmgpy/yaml_cantera1Test.py
+++ b/test/rmgpy/yaml_cantera1Test.py
@@ -52,6 +52,11 @@
     CanteraWriter1,
     species_to_dict,
     reaction_to_dicts,
+    get_elements_block,
+    get_phases_gas_only,
+    get_phases_with_surface,
+    get_mech_dict_nonsurface,
+    get_mech_dict_surface,
 )
 
 
@@ -334,6 +339,98 @@ def test_reaction_to_dicts_surface_spectator_species(self):
             f"Spectator stoichiometry should not be doubled in: {eq}"
         )
 
+    def test_get_elements_block_isotopes_and_surface_site(self):
+        """get_elements_block returns isotope definitions and X with correct weights."""
+        elements_block, elements_line = get_elements_block()
+
+        # elements_line should list X
+        assert 'X' in elements_line
+
+        # elements_block should contain isotope symbols and X
+        assert 'D' in elements_block    # H-2
+        assert 'T' in elements_block    # H-3
+        assert 'X' in elements_block
+        assert '195.083' in elements_block  # X atomic weight
+
+    def test_get_phases_gas_only_has_state(self):
+        """Gas-only phases block includes state with T and P."""
+        phases_block = get_phases_gas_only([self.h2, self.h])
+        assert 'state:' in phases_block
+        assert 'T: 300.0' in phases_block
+        assert 'P: 1 atm' in phases_block
+
+    def test_get_phases_gas_only_has_elements(self):
+        """Gas-only phases block includes elements line."""
+        phases_block = get_phases_gas_only([self.h2])
+        assert 'elements:' in phases_block
+
+    def test_get_mech_dict_nonsurface_reactions_key(self):
+        """Gas-only mech dict uses 'reactions' key."""
+        rxn = Reaction(
+            reactants=[self.h2], products=[self.h, self.h],
+            kinetics=Arrhenius(A=(1e13, "s^-1"), n=0, Ea=(400, "kJ/mol"), T0=(1, "K"))
+        )
+        result = get_mech_dict_nonsurface([self.h2, self.h], [rxn])
+        assert 'species' in result
+        assert 'reactions' in result
+        assert len(result['reactions']) == 1
+
+    def test_get_mech_dict_surface_has_gas_and_surface_reactions(self):
+        """Surface mech dict separates gas-reactions and site0-reactions."""
+        kin = SurfaceArrhenius(
+            A=(1e13, "m^2/(mol*s)"), n=0, Ea=(50, "kJ/mol"), T0=(1, "K")
+        )
+        rxn = Reaction(reactants=[self.h2, self.x], products=[self.hx, self.hx], kinetics=kin)
+        result = get_mech_dict_surface(
+            [self.h2, self.x, self.hx], [rxn]
+        )
+        assert 'species' in result
+        assert 'gas-reactions' in result
+        assert 'site0-reactions' in result
+        assert len(result['site0-reactions']) == 1
+
+    def test_get_phases_with_surface_has_state(self):
+        """Surface phases block includes state for both gas and surface phases."""
+        phases_block = get_phases_with_surface(
+            [self.h2, self.x, self.hx],
+            surface_site_density=2.5e-9,  # mol/cm^2-equivalent SI
+        )
+        # Should have two phase definitions each with state
+        assert phases_block.count('state:') == 2
+        assert 'T: 300.0' in phases_block
+        assert 'P: 1 atm' in phases_block
+
+    def test_species_to_dict_surface_sites_count(self):
+        """species_to_dict reports correct 'sites' count for multi-site surface species."""
+        # Bidentate glyoxal adsorbed via C and O (2 X atoms)
+        glyoxal_xx = _make_surface_species(
+            "glyoxalXX",
+            "1 O u0 p2 c0 {3,S} {8,S}\n"
+            "2 O u0 p2 c0 {4,D}\n"
+            "3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S}\n"
+            "4 C u0 p0 c0 {2,D} {3,S} {6,S}\n"
+            "5 H u0 p0 c0 {3,S}\n"
+            "6 H u0 p0 c0 {4,S}\n"
+            "7 X u0 p0 c0 {3,S}\n"
+            "8 X u0 p0 c0 {1,S}",
+            index=215,
+        )
+        d2 = species_to_dict(glyoxal_xx)
+        assert 'sites' in d2
+        assert d2['sites'] == 2
+
+    def test_species_to_dict_gas_no_sites_field(self):
+        """Gas species must not have a 'sites' field."""
+        d = species_to_dict(self.h2)
+        assert 'sites' not in d
+
+    def test_species_to_dict_transport_note_without_verbose(self):
+        """Transport 'note' is written even when verbose=False."""
+        self.h2.transport_data.comment = "from GRI-Mech"
+        d = species_to_dict(self.h2, verbose=False)
+        assert 'note' in d['transport']
+        assert d['transport']['note'] == "from GRI-Mech"
+
 
 class TestCanteraWriter1:
     """Tests for the CanteraWriter1 class."""
diff --git a/test/rmgpy/yaml_cantera2Test.py b/test/rmgpy/yaml_cantera2Test.py
index f4d588a486..dadbcd01c1 100644
--- a/test/rmgpy/yaml_cantera2Test.py
+++ b/test/rmgpy/yaml_cantera2Test.py
@@ -29,10 +29,12 @@
 
 
 import cantera as ct
+import copy
 import os
 import shutil
 import numpy as np
 import pytest
+import yaml
 
 from rmgpy.species import Species
 from rmgpy.reaction import Reaction
@@ -53,7 +55,8 @@
     save_cantera_files,
     species_to_dict,
     reaction_to_dict_list,
-    generate_cantera_data
+    generate_cantera_data,
+    get_elements_block,
 )
 
 
@@ -541,3 +544,288 @@ def test_reaction_to_dict_thirdbody_unit(self):
         assert "rate-constant" in d
         assert "efficiencies" in d
         assert np.isclose(d["efficiencies"]["Ar(3)"], 0.7)
+
+    def test_get_elements_block_isotopes_and_surface_site(self):
+        """get_elements_block returns isotope definitions and X with correct weights."""
+        custom_elements, elements_list = get_elements_block()
+
+        assert 'X' in elements_list
+        x_entry = next((e for e in custom_elements if e['symbol'] == 'X'), None)
+        assert x_entry is not None
+        assert np.isclose(x_entry['atomic-weight'], 195.083)
+
+        symbols = [e['symbol'] for e in custom_elements]
+        assert 'D' in symbols   # H-2
+        assert 'T' in symbols   # H-3
+        for entry in custom_elements:
+            assert entry['atomic-weight'] > 0
+
+    def test_generate_cantera_data_elements_block(self):
+        """generate_cantera_data includes top-level 'elements' key with custom definitions."""
+        h2 = self._create_dummy_species("H2", "[H][H]", index=1)
+        data = generate_cantera_data([h2], [])
+
+        assert 'elements' in data
+        custom_elements = data['elements']
+        assert isinstance(custom_elements, list)
+        assert len(custom_elements) > 0
+        symbols = [e['symbol'] for e in custom_elements]
+        assert 'X' in symbols
+
+    def test_generate_cantera_data_gas_phase_state(self):
+        """Gas phase definition includes a 'state' block with T and P."""
+        h2 = self._create_dummy_species("H2", "[H][H]", index=1)
+        data = generate_cantera_data([h2], [])
+
+        gas_phase = data['phases'][0]
+        assert 'state' in gas_phase
+        assert np.isclose(gas_phase['state']['T'], 300.0)
+        assert gas_phase['state']['P'] == '1 atm'
+
+    def test_generate_cantera_data_gas_reactions_key(self):
+        """Gas-only model uses top-level 'reactions' key (matching ck2yaml)."""
+        h2 = self._create_dummy_species("H2", "[H][H]", index=1)
+        h = self._create_dummy_species("H", "[H]", index=2)
+        rxn = Reaction(
+            reactants=[h2], products=[h, h],
+            kinetics=Arrhenius(A=(1e13, "s^-1"), n=0, Ea=(400, "kJ/mol"), T0=(1, "K"))
+        )
+        data = generate_cantera_data([h2, h], [rxn])
+
+        gas_phase = data['phases'][0]
+        assert 'reactions' not in gas_phase, "Gas-only phase should not reference reactions"
+        assert 'reactions' in data
+        assert len(data['reactions']) == 1
+        assert 'gas-reactions' not in data
+
+    def test_generate_cantera_data_surface_phase_state_and_reactions_key(self):
+        """Surface phase has 'state' and references 'surface-reactions'; data has that key."""
+        h2 = self._create_dummy_species("H2", "[H][H]", index=1)
+        x = self._create_surface_species("X", "1 X u0 p0", index=2)
+        hx = self._create_surface_species(
+            "H_X", "1 H u0 p0 {2,S}\n2 X u0 p0 {1,S}", index=3
+        )
+        kin = SurfaceArrhenius(
+            A=(1e13, "m^2/(mol*s)"), n=0, Ea=(50, "kJ/mol"), T0=(1, "K")
+        )
+        rxn = Reaction(reactants=[h2, x], products=[hx, hx], kinetics=kin)
+        data = generate_cantera_data([h2, x, hx], [rxn])
+
+        surface_phase = next(p for p in data['phases'] if p['name'] == 'surface')
+        assert 'state' in surface_phase
+        assert np.isclose(surface_phase['state']['T'], 300.0)
+        assert surface_phase['reactions'] == ['surface-reactions']
+        assert 'surface-reactions' in data
+        assert len(data['surface-reactions']) == 1
+
+    def test_species_to_dict_surface_sites_count(self):
+        """species_to_dict reports correct 'sites' count for surface species."""
+        # Single-site species
+        hx = self._create_surface_species(
+            "H_X", "1 H u0 p0 {2,S}\n2 X u0 p0 {1,S}", index=11
+        )
+        d = species_to_dict(hx, [hx])
+        assert 'sites' in d
+        assert d['sites'] == 1
+
+        # Bidentate glyoxal adsorbed via C and O (2 X atoms)
+        glyoxal_xx = self._create_surface_species(
+            "glyoxalXX",
+            "1 O u0 p2 c0 {3,S} {8,S}\n"
+            "2 O u0 p2 c0 {4,D}\n"
+            "3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S}\n"
+            "4 C u0 p0 c0 {2,D} {3,S} {6,S}\n"
+            "5 H u0 p0 c0 {3,S}\n"
+            "6 H u0 p0 c0 {4,S}\n"
+            "7 X u0 p0 c0 {3,S}\n"
+            "8 X u0 p0 c0 {1,S}",
+            index=215,
+        )
+        d2 = species_to_dict(glyoxal_xx, [glyoxal_xx])
+        assert 'sites' in d2
+        assert d2['sites'] == 2
+
+    def test_species_to_dict_gas_no_sites_field(self):
+        """Gas species must not have a 'sites' field."""
+        h2 = self._create_dummy_species("H2", "[H][H]", index=1)
+        d = species_to_dict(h2, [h2])
+        assert 'sites' not in d
+
+    def test_species_to_dict_transport_note_without_verbose(self):
+        """Transport 'note' is written even when verbose=False."""
+        sp = self._create_dummy_species("H2", "[H][H]", index=1)
+        sp.transport_data.comment = "from GRI-Mech"
+        d = species_to_dict(sp, [sp], verbose=False)
+        assert 'note' in d['transport']
+        assert d['transport']['note'] == "from GRI-Mech"
+
+
+class CanteraYamlFileComparer:
+    """
+    For comparing two Cantera YAML files.
+    This class provides methods to compare species and reactions between the two files.
+
+        Args:
+            yaml_path_1: Path to the first YAML file, converted from Chemkin by ck2yaml.
+            yaml_path_2: Path to the second YAML file, written directly by RMG.
+    """
+    yaml_path_1 = None
+    yaml_path_2 = None
+
+    @pytest.fixture(autouse=True, scope="class")  # loaded once per Class
+    def load_yaml_files(self, request):
+        """Load the two YAML files to be compared."""
+        with open(request.cls.yaml_path_1, 'r') as file:
+            request.cls.yaml1 = yaml.safe_load(file)
+        with open(request.cls.yaml_path_2, 'r') as file:
+            request.cls.yaml2 = yaml.safe_load(file)
+
+    @pytest.fixture(autouse=True)  # runs before each test method
+    def copy_yaml_dicts(self):
+        """Make deep copies so tests can modify without affecting other tests."""
+        self.yaml1 = copy.deepcopy(self.__class__.yaml1)
+        self.yaml2 = copy.deepcopy(self.__class__.yaml2)
+
+    def testGeneratorsAsExpected(self):
+        "Check the two yaml files were generated by the expected tools (ck2yaml vs RMG)."
+        assert self.yaml1['generator'] == 'ck2yaml', "First YAML file should be generated by ck2yaml."
+        assert 'RMG' in self.yaml2['generator'], "Second YAML file should be generated by RMG."
+
+    def testKeysMatch(self):
+        """Test that the top-level keys in both YAML files match, except those expected not to."""
+        # Remove keys unique to each generator
+        self.yaml1.pop('input-files', None)
+        self.yaml1.pop('cantera-version', None)
+        self.yaml1.pop('date', None)
+        self.yaml2.pop('cantera-version', None)
+        self.yaml2.pop('description', None)
+        for model in [self.yaml1, self.yaml2]:
+            for phase in model['phases']:
+                for reactions_block in phase.get('reactions', []):
+                    assert reactions_block in model, f"Expected reactions block '{reactions_block}' not found in YAML file."
+                    model.pop(reactions_block, None)
+        assert self.yaml1.keys() == self.yaml2.keys(), "YAML files have different top-level keys."
+
+    def testPhasesMatch(self):
+        """Test that the phase definitions in both YAML files match."""
+        assert len(self.yaml1['phases']) == len(self.yaml2['phases']), "YAML files have different numbers of phases"
+
+        for phase1, phase2 in zip(self.yaml1['phases'], self.yaml2['phases']):
+            assert phase1['name'] == phase2['name'], f"Phase names do not match: {phase1['name']} vs {phase2['name']}."
+            assert phase1['thermo'] == phase2['thermo'], f"Thermo definitions for phase {phase1['name']} do not match."
+            assert phase1.get('transport', '') == phase2.get('transport', ''), f"Transport definitions for phase {phase1['name']} do not match."
+            assert phase1.get('adjacent-phases', []) == phase2.get('adjacent-phases', []), f"Adjacent phases for phase {phase1['name']} do not match."
+            assert phase1.get('species', []) == phase2.get('species', []), f"Species lists for phase {phase1['name']} do not match."
+            assert phase1.get('reactions', []) == phase2.get('reactions', []), f"Reactions blocks for phase {phase1['name']} do not match."
+            # the ck2yaml has all elements in Titlecase, while RMG lets some isotopes be CI and OI (not Ci and Oi).
+            assert sorted(phase1.get('elements', [])) == sorted(e.title() for e in phase2.get('elements', [])), f"Element lists for phase {phase1['name']} do not match."
+            assert phase1.get('state', {}) == phase2.get('state', {}), f"State definitions for phase {phase1['name']} do not match."
+
+    def testElementsMatch(self):
+        """Test that the element definitions in both YAML files match."""
+        ck2yaml_elements = sorted(self.yaml1['elements'], key=lambda e: e['symbol'])
+        # Put symbol into Titlecase to match ck2yaml's formatting
+        rmg_elements = [{'symbol': e['symbol'].title(), 'atomic-weight': e['atomic-weight']} for e in self.yaml2['elements']]
+        rmg_elements = sorted(rmg_elements, key=lambda e: e['symbol'])
+        # Compare symbols exactly, and atomic weights approximately
+        assert [e['symbol'] for e in ck2yaml_elements] == [e['symbol'] for e in rmg_elements], \
+            "YAML files have different element symbols."
+        assert [e['atomic-weight'] for e in ck2yaml_elements] == pytest.approx(
+            [e['atomic-weight'] for e in rmg_elements], abs=1e-3
+        ), "YAML files have different element atomic weights."
+
+    def testSpeciesMatch(self):
+        """Test that species definitions match between the two YAML files."""
+        species1 = {s['name']: s for s in self.yaml1['species']}
+        species2 = {s['name']: s for s in self.yaml2['species']}
+        assert species1.keys() == species2.keys(), "Species names do not match."
+
+        for name in species1:
+            s1 = species1[name]
+            s2 = species2[name]
+
+            # Composition: ck2yaml uses int values, RMG uses float
+            assert {k: int(v) for k, v in s2['composition'].items()} == s1['composition'], \
+                f"Composition mismatch for {name}."
+
+            # Thermo model
+            assert s1['thermo']['model'] == s2['thermo']['model'], \
+                f"Thermo model mismatch for {name}."
+
+            # Temperature ranges and polynomial data
+            t_ranges1 = s1['thermo'].get('temperature-ranges', [])
+            t_ranges2 = s2['thermo'].get('temperature-ranges', [])
+            data1 = s1['thermo'].get('data', [])
+            data2 = s2['thermo'].get('data', [])
+
+            if len(t_ranges1) == 2 and len(t_ranges2) == 3:
+                # ck2yaml collapsed to single polynomial; RMG has two identical ones
+                assert t_ranges1[0] == pytest.approx(t_ranges2[0], rel=1e-4), \
+                    f"Temperature range lower bound mismatch for {name}."
+                assert t_ranges1[1] == pytest.approx(t_ranges2[2], rel=1e-4), \
+                    f"Temperature range upper bound mismatch for {name}."
+                assert len(data1) == 1 and len(data2) == 2, \
+                    f"Expected 1 vs 2 polynomials for collapsed species {name}."
+                assert data1[0] == pytest.approx(data2[0], rel=1e-4), \
+                    f"Thermo polynomial mismatch for {name} (low range)."
+                assert data1[0] == pytest.approx(data2[1], rel=1e-4), \
+                    f"Thermo polynomial mismatch for {name} (high range should match low)."
+            else:
+                assert t_ranges1 == pytest.approx(t_ranges2, rel=1e-4), \
+                    f"Temperature ranges mismatch for {name}."
+                assert len(data1) == len(data2), \
+                    f"Number of thermo polynomial ranges differs for {name}."
+                for i, (poly1, poly2) in enumerate(zip(data1, data2)):
+                    assert poly1 == pytest.approx(poly2, rel=1e-4), \
+                        f"Thermo polynomial {i} mismatch for {name}."
+
+            # Transport data
+            assert ('transport' in s1) == ('transport' in s2), f"Transport data presence mismatch for {name}."
+            if 'transport' in s1 and 'transport' in s2:
+                t1 = s1['transport']
+                t2 = s2['transport']
+                assert t1['model'] == t2['model'], f"Transport model mismatch for {name}."
+                assert t1['geometry'] == t2['geometry'], f"Transport geometry mismatch for {name}."
+                assert t1.get('well-depth', 0) == pytest.approx(
+                    t2.get('well-depth', 0), rel=1e-3
+                ), f"Transport well-depth mismatch for {name}."
+                assert t1.get('diameter', 0) == pytest.approx(
+                    t2.get('diameter', 0), rel=1e-3
+                ), f"Transport diameter mismatch for {name}."
+                assert t1.get('polarizability', 0) == pytest.approx(
+                    t2.get('polarizability', 0), rel=1e-3
+                ), f"Transport polarizability mismatch for {name}."
+                assert t1.get('dipole', 0) == pytest.approx(
+                    t2.get('dipole', 0), rel=1e-3
+                ), f"Transport dipole mismatch for {name}."
+                assert t1.get('rotational-relaxation', 0) == pytest.approx(
+                    t2.get('rotational-relaxation', 0), rel=1e-3
+                ), f"Transport rotational-relaxation mismatch for {name}."
+                assert t1.get('note', '') == t2.get('note', ''), \
+                    f"Transport note mismatch for {name}."
+
+
+class TestRecentlyGeneratedCanteraYaml2GasOnly(CanteraYamlFileComparer):
+    """Tests for comparing recently generated Cantera YAML files from cantera2, gas-only mechanism.
+
+    These are generated on the fly in the mainTest.py functional test and stored in the testing data directory.
+    """
+    test_data_folder = 'test/rmgpy/test_data/yaml_writer_data/'
+
+    @pytest.fixture(autouse=True, scope="class")
+    def find_recent_files(self, request):
+        """Find the YAML files generated by mainTest."""
+        cantera_dir = os.path.join(self.test_data_folder, 'cantera2')
+        chemkin_dir = os.path.join(self.test_data_folder, 'ck2yaml')
+
+        if not os.path.exists(cantera_dir) or not os.path.exists(chemkin_dir):
+            pytest.skip("YAML test data directories not found. Run mainTest first.")
+
+        cantera_file = os.path.join(cantera_dir, 'from_main_test.yaml')
+        chemkin_file = os.path.join(chemkin_dir, 'from_main_test.yaml')
+
+        if not os.path.exists(cantera_file) or not os.path.exists(chemkin_file):
+            pytest.skip("from_main_test.yaml files not found. Run mainTest first.")
+
+        request.cls.yaml_path_1 = chemkin_file
+        request.cls.yaml_path_2 = cantera_file
\ No newline at end of file

From 696a5fc6e570d03b998184058a18d7edbf8540dc Mon Sep 17 00:00:00 2001
From: Richard West <r.west@northeastern.edu>
Date: Wed, 13 May 2026 09:12:37 -0400
Subject: [PATCH 10/15] fix tests to match actual verbose-gated transport note
 and sites>1 behaviour

Two tests were written against the original (ungated) transport note behaviour
and against sites=1 being emitted for monodentate species:
- Rename and invert the transport note tests: note must be absent when
  verbose=False and present when verbose=True.
- Single-site surface species should have no 'sites' key (Cantera defaults to 1);
  only bidentate+ species emit the field.

Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
---
 test/rmgpy/yaml_cantera1Test.py |  9 +++++----
 test/rmgpy/yaml_cantera2Test.py | 16 ++++++++--------
 2 files changed, 13 insertions(+), 12 deletions(-)

diff --git a/test/rmgpy/yaml_cantera1Test.py b/test/rmgpy/yaml_cantera1Test.py
index 0835f3e448..d1dece6c73 100644
--- a/test/rmgpy/yaml_cantera1Test.py
+++ b/test/rmgpy/yaml_cantera1Test.py
@@ -424,12 +424,13 @@ def test_species_to_dict_gas_no_sites_field(self):
         d = species_to_dict(self.h2)
         assert 'sites' not in d
 
-    def test_species_to_dict_transport_note_without_verbose(self):
-        """Transport 'note' is written even when verbose=False."""
+    def test_species_to_dict_transport_note_gated_by_verbose(self):
+        """Transport 'note' is only written when verbose=True."""
         self.h2.transport_data.comment = "from GRI-Mech"
         d = species_to_dict(self.h2, verbose=False)
-        assert 'note' in d['transport']
-        assert d['transport']['note'] == "from GRI-Mech"
+        assert 'note' not in d.get('transport', {})
+        d_verbose = species_to_dict(self.h2, verbose=True)
+        assert d_verbose['transport']['note'] == "from GRI-Mech"
 
 
 class TestCanteraWriter1:
diff --git a/test/rmgpy/yaml_cantera2Test.py b/test/rmgpy/yaml_cantera2Test.py
index dadbcd01c1..72e691ac52 100644
--- a/test/rmgpy/yaml_cantera2Test.py
+++ b/test/rmgpy/yaml_cantera2Test.py
@@ -619,14 +619,13 @@ def test_generate_cantera_data_surface_phase_state_and_reactions_key(self):
         assert len(data['surface-reactions']) == 1
 
     def test_species_to_dict_surface_sites_count(self):
-        """species_to_dict reports correct 'sites' count for surface species."""
-        # Single-site species
+        """species_to_dict reports 'sites' only for multi-site (bidentate+) surface species."""
+        # Single-site species: 'sites' key is omitted (Cantera defaults to 1)
         hx = self._create_surface_species(
             "H_X", "1 H u0 p0 {2,S}\n2 X u0 p0 {1,S}", index=11
         )
         d = species_to_dict(hx, [hx])
-        assert 'sites' in d
-        assert d['sites'] == 1
+        assert 'sites' not in d
 
         # Bidentate glyoxal adsorbed via C and O (2 X atoms)
         glyoxal_xx = self._create_surface_species(
@@ -651,13 +650,14 @@ def test_species_to_dict_gas_no_sites_field(self):
         d = species_to_dict(h2, [h2])
         assert 'sites' not in d
 
-    def test_species_to_dict_transport_note_without_verbose(self):
-        """Transport 'note' is written even when verbose=False."""
+    def test_species_to_dict_transport_note_gated_by_verbose(self):
+        """Transport 'note' is only written when verbose=True."""
         sp = self._create_dummy_species("H2", "[H][H]", index=1)
         sp.transport_data.comment = "from GRI-Mech"
         d = species_to_dict(sp, [sp], verbose=False)
-        assert 'note' in d['transport']
-        assert d['transport']['note'] == "from GRI-Mech"
+        assert 'note' not in d['transport']
+        d_verbose = species_to_dict(sp, [sp], verbose=True)
+        assert d_verbose['transport']['note'] == "from GRI-Mech"
 
 
 class CanteraYamlFileComparer:

From 15760830bb427187011bf46d98ba15a382c91040 Mon Sep 17 00:00:00 2001
From: Danielle Lucey <lucey.da@northeastern.edu>
Date: Tue, 12 May 2026 01:02:21 -0400
Subject: [PATCH 11/15] yaml_fix generated recent files for comparison mainTest

---
 .../cantera1/from_main_test.yaml              | 363 +++++++++---------
 .../cantera2/from_main_test.yaml              | 344 +++++++++--------
 .../ck2yaml/from_main_test.yaml               | 310 +++++++--------
 3 files changed, 509 insertions(+), 508 deletions(-)

diff --git a/test/rmgpy/test_data/yaml_writer_data/cantera1/from_main_test.yaml b/test/rmgpy/test_data/yaml_writer_data/cantera1/from_main_test.yaml
index 58ec229ab9..a77715a598 100644
--- a/test/rmgpy/test_data/yaml_writer_data/cantera1/from_main_test.yaml
+++ b/test/rmgpy/test_data/yaml_writer_data/cantera1/from_main_test.yaml
@@ -1,5 +1,5 @@
-generator: "RMG-Py CanteraWriter1 at /Users/rwest/Code/RMG-Py/rmgpy/yaml_cantera1.py (git commit: 1568184)"
-date: Sun, 03 May 2026 22:13:40
+generator: "RMG-Py CanteraWriter1 at /Users/daniellelucey/RMG-Py/rmgpy/yaml_cantera1.py (git commit: 063b6b0)"
+date: Mon, 11 May 2026 23:59:04
 
 units: {length: m, time: s, quantity: kmol, activation-energy: J/kmol}
 
@@ -31,12 +31,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 954.5110936886715, 5000.0]
+    temperature-ranges: [100.0, 954.5165316630638, 5000.0]
     data:
-    - [3.780345805837327, -0.0032427616688195738, 5.5238540835961135e-05, -6.385877469439608e-08,
-      2.28639998353842e-11, -11620.34135275107, 5.210297172176226]
-    - [4.589795312018622, 0.014150836627966965, -4.7596579825052244e-06, 8.603029496983977e-10,
-      -6.217238823881424e-14, -12721.75068161533, -3.6171891868496764]
+    - [3.7803274333291164, -0.003242536810039668, 5.523771743952032e-05, -6.385765657832756e-08,
+      2.286350154835937e-11, -11620.34056878642, 5.2103625138745535]
+    - [4.589857356655155, 0.01415072957994417, -4.759595608783751e-06, 8.602881051327119e-10,
+      -6.21711500823632e-14, -12721.776270468992, -3.617537540469888]
     note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH)'
   transport: {model: gas, geometry: nonlinear, diameter: 4.3020000000000005, well-depth: 252.30104810022812,
     rotational-relaxation: 1.5, note: GRI-Mech}
@@ -45,12 +45,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 3381.427070109808, 5000.0]
+    temperature-ranges: [100.0, 3937.4317070531474, 5000.0]
     data:
-    - [2.4999999999985287, 9.628563723021598e-15, -1.4423129357510334e-17, 7.111203555044388e-21,
-      -1.081468248287365e-24, 29230.244128550923, 5.12616427269486]
-    - [2.499999993394482, 7.0272581087493795e-12, -2.7749960501602356e-15, 4.81886544110849e-19,
-      -3.1045794407491553e-23, 29230.244133471373, 5.126164313272914]
+    - [2.500000000007047, -4.355965157936201e-14, 6.018702929241786e-17, -2.722301540443986e-20,
+      3.793163699805646e-24, 29230.24412855015, 5.126164272659162]
+    - [2.5000003378922293, -3.234537149837559e-10, 1.1570635152611676e-13, -1.832787034677946e-17,
+      1.0844882370603103e-21, 29230.243847087564, 5.126162159943312]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: atom, diameter: 2.7500000000000004, well-depth: 80.00026940977129,
     note: GRI-Mech}
@@ -59,12 +59,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1959.0734570532368, 5000.0]
+    temperature-ranges: [100.0, 1959.0704060489752, 5000.0]
     data:
-    - [3.4353640322436836, 0.000212711088867548, -2.786267109928371e-07, 3.4026847506425956e-10,
-      -7.76035238245164e-14, -1031.3598354840772, -3.9084169952050014]
-    - [2.7881746899044373, 0.0005876294327569003, 1.5901580485407815e-07, -5.527498406457646e-11,
-      4.343188667565404e-15, -596.1494960879099, 0.11268014479418695]
+    - [3.4353639487680128, 0.0002127118156028557, -2.7862835897145624e-07, 3.402697677898988e-10,
+      -7.760384389606823e-14, -1031.3598307378923, -3.9084166738022317]
+    - [2.788183431931728, 0.0005876180754751174, 1.5902112168376917e-07, -5.527605114100645e-11,
+      4.343266442811977e-15, -596.1546540947348, 0.11262832427188434]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: linear, diameter: 2.9200000000000004, well-depth: 38.00012796964137,
     polarizability: 0.7900000000000005, rotational-relaxation: 280.0, note: GRI-Mech}
@@ -73,12 +73,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 3381.427070109808, 5000.0]
+    temperature-ranges: [100.0, 3937.4317070531474, 5000.0]
     data:
-    - [2.4999999999985287, 9.628563723021598e-15, -1.4423129357510334e-17, 7.111203555044388e-21,
-      -1.081468248287365e-24, 25474.21776872916, -0.4449728963280224]
-    - [2.499999993394482, 7.0272581087493795e-12, -2.7749960501602356e-15, 4.81886544110849e-19,
-      -3.1045794407491553e-23, 25474.217773649605, -0.444972855749969]
+    - [2.500000000007047, -4.355965157936201e-14, 6.018702929241786e-17, -2.722301540443986e-20,
+      3.793163699805646e-24, 25474.217768728387, -0.4449728963637201]
+    - [2.5000003378922293, -3.234537149837559e-10, 1.1570635152611676e-13, -1.832787034677946e-17,
+      1.0844882370603103e-21, 25474.2174872658, -0.4449750090795722]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: atom, diameter: 2.0500000000000003, well-depth: 145.00018762466215,
     note: GRI-Mech}
@@ -87,12 +87,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1145.7520269685585, 5000.0]
+    temperature-ranges: [100.0, 1145.7521011170168, 5000.0]
     data:
-    - [3.514568030889614, 2.927749474273922e-05, -5.321637895868379e-07, 1.0194907787997865e-09,
-      -3.859453686345065e-13, 3414.2541976175758, 2.104348876239043]
-    - [3.0719398919454433, 0.0006040155603844118, -1.3978216817494781e-08, -2.1344627096837766e-11,
-      2.480657980220244e-15, 3579.386728674486, 4.577999618270958]
+    - [3.514568038834053, 2.9277405618225407e-05, -5.32163500292442e-07, 1.0194904372190674e-09,
+      -3.859452377917145e-13, 3414.25419726746, 2.104348847447872]
+    - [3.071939833652634, 0.0006040156545295, -1.3978269107817313e-08, -2.1344615084426844e-11,
+      2.4806570047627186e-15, 3579.3867548969656, 4.577999949781534]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: linear, diameter: 2.7500000000000004, well-depth: 80.00026940977129,
     note: GRI-Mech}
@@ -101,12 +101,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 932.147807123929, 5000.0]
+    temperature-ranges: [100.0, 932.1587116923824, 5000.0]
     data:
-    - [4.04594657447324, -0.0017346688146588037, 1.0376730032838863e-05, -1.022036035881876e-08,
-      3.3491349668804084e-12, -986.754316874425, 4.6358069149070324]
-    - [3.2102333691731144, 0.0036794289568842686, -1.2770210213031316e-06, 2.180465263628796e-10,
-      -1.463389951108199e-14, -910.3663758168628, 8.182947949802738]
+    - [4.045943172132462, -0.001734626698454687, 1.0376573386756708e-05, -1.0220143747577855e-08,
+      3.3490365122259157e-12, -986.754171996653, 4.635818986467584]
+    - [3.210243785202328, 0.0036794108355443496, -1.2770104000866958e-06, 2.1804398774112111e-10,
+      -1.4633687091481033e-14, -910.3706242716864, 8.182889562642405]
     note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH) + radical(HOOJ)'
   transport: {model: gas, geometry: nonlinear, diameter: 3.4580000000000015, well-depth: 107.40032560095216,
     rotational-relaxation: 1.0, note: GRI-Mech}
@@ -115,12 +115,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1074.5487910223908, 5000.0]
+    temperature-ranges: [100.0, 1074.5559874666221, 5000.0]
     data:
-    - [3.5373230506433604, -0.001215723673673554, 5.316226913876108e-06, -4.894494564171178e-09,
-      1.4584747893316288e-12, -1038.5885150253216, 4.683679586164618]
-    - [3.1538173541160557, 0.0016780494172578125, -7.69977463345062e-07, 1.5127621307497415e-10,
-      -1.0878302972154481e-14, -1040.815775508589, 6.1675778705421145]
+    - [3.5373217113695397, -0.0012157081866178787, 5.3161744753665525e-06, -4.894429543084893e-09,
+      1.4584485293487145e-12, -1038.5884568564704, 4.6836844075736]
+    - [3.1538247849326697, 0.001678037130877558, -7.699705205295331e-07, 1.5127459750571054e-10,
+      -1.0878170489110307e-14, -1040.8190172537113, 6.167535803814269]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: linear, diameter: 3.4580000000000015, well-depth: 107.40032560095216,
     polarizability: 1.6000000000000008, rotational-relaxation: 3.8, note: GRI-Mech}
@@ -129,12 +129,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 908.8636980899306, 5000.0]
+    temperature-ranges: [100.0, 908.8554823511466, 5000.0]
     data:
-    - [3.731366284109007, 0.003350606013094521, 9.350720493428984e-06, -1.521051004866441e-08,
-      6.416107043520503e-12, -17721.171163869974, 5.459079107803863]
-    - [5.415764982526016, 0.002610120173918772, -4.3991489926460024e-07, 4.911425476518949e-11,
-      -3.352347640995115e-15, -18302.943400742348, -4.022358081202631]
+    - [3.73137614050705, 0.003350482514942175, 9.351187533876275e-06, -1.5211168513411492e-08,
+      6.416412701320585e-12, -17721.171582843155, 5.459044225733844]
+    - [5.415737793495593, 0.0026101678952029977, -4.399430439107962e-07, 4.912101201717723e-11,
+      -3.3529149506348695e-15, -18302.932441143923, -4.022205933495868]
     note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH)'
   transport: {model: gas, geometry: nonlinear, diameter: 3.4580000000000015, well-depth: 107.40032560095216,
     rotational-relaxation: 3.8, note: GRI-Mech}
@@ -143,12 +143,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 926.4996998286691, 5000.0]
+    temperature-ranges: [100.0, 926.5000868614704, 5000.0]
     data:
-    - [4.114883798366483, -0.00036105622302789266, -6.34738424724746e-06, 1.0588830857995857e-08,
-      -4.570592635290404e-12, 75083.85536332303, 1.6126948258692664]
-    - [2.3397315833288777, 0.0017585822652602947, -8.029170644997589e-07, 1.4045749082137327e-10,
-      -8.474970838349845e-15, 75650.75149764838, 11.32545135377962]
+    - [4.114884169085687, -0.0003610608257374108, -6.347367058134333e-06, 1.0588806976351849e-08,
+      -4.570581724984619e-12, 75083.85534754528, 1.612693511378359]
+    - [2.3397304757095996, 0.0017585841964054565, -8.029181981027698e-07, 1.4045776206801416e-10,
+      -8.474993553681503e-15, 75650.7519481187, 11.325457559946967]
     note: 'Thermo library: primaryThermoLibrary + radical(Cs_P)'
   transport: {model: gas, geometry: linear, diameter: 2.7500000000000004, well-depth: 80.00026940977129,
     note: GRI-Mech}
@@ -157,12 +157,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1571.6325038092866, 5000.0]
+    temperature-ranges: [100.0, 1571.635577343377, 5000.0]
     data:
-    - [3.568380183872591, -0.0008521275749708765, 2.4891831341165422e-06, -1.5633152724367305e-09,
-      3.135967411946522e-13, -14284.254949016655, 3.579121029658425]
-    - [2.913058334465055, 0.0016465903493515035, -6.886211322091902e-07, 1.2103870467221813e-10,
-      -7.840283442517857e-15, -14180.880154113569, 6.710506180052189]
+    - [3.5683800484025916, -0.0008521262670226395, 2.4891796966658126e-06, -1.5633120860143723e-09,
+      3.135957994412226e-13, -14284.2549422392, 3.579121538053434]
+    - [2.9130626306424436, 0.0016465842199386833, -6.886180363700936e-07, 1.2103804382683996e-10,
+      -7.840232784477964e-15, -14180.882416118407, 6.710481156838912]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: linear, diameter: 3.6500000000000004, well-depth: 98.10027624123336,
     polarizability: 1.9500000000000008, rotational-relaxation: 1.8, note: GRI-Mech}
@@ -171,12 +171,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1104.6163817756849, 5000.0]
+    temperature-ranges: [100.0, 1104.6267239631795, 5000.0]
     data:
-    - [4.011923841489133, -0.00015497839451543438, 3.2629774085156933e-06, -2.4042174893371504e-09,
-      5.694965417963233e-13, 45867.680221696675, 0.5332006293939462]
-    - [3.1498337193348007, 0.0029667428526204092, -9.760559992782986e-07, 1.5411531705304938e-10,
-      -9.503384326736568e-15, 46058.139092219215, 4.7780774856041885]
+    - [4.0119238173266885, -0.00015497815596776285, 3.262976760818217e-06, -2.4042168549424923e-09,
+      5.694963373961063e-13, 45867.680222863884, 0.5332007195283763]
+    - [3.149833606344721, 0.0029667430594348385, -9.760561249263692e-07, 1.5411534787212476e-10,
+      -9.503386955575038e-15, 46058.13913461232, 4.778078110804035]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: nonlinear, diameter: 3.8, well-depth: 144.00072548202698,
     note: GRI-Mech}
@@ -185,12 +185,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1565.714132371199, 5000.0]
+    temperature-ranges: [100.0, 1565.7120792018852, 5000.0]
     data:
-    - [4.35602339043274, -0.0034709024404038355, 1.2566500153664981e-05, -9.99496787565554e-09,
-      2.278910275533282e-12, 3995.7703823171323, 2.7511152173315896]
-    - [4.618552189478943, 0.005044727567949883, -4.392490375225836e-06, 9.733000206186813e-10,
-      -7.074497320360272e-14, 2787.5657280626556, -2.2289265396150277]
+    - [4.356024400619503, -0.003470912211025233, 1.2566525897003503e-05, -9.994991807684093e-09,
+      2.278917370374692e-12, 3995.7703318779218, 2.751111427914028]
+    - [4.618520755148811, 0.005044772485178862, -4.392513089795063e-06, 9.733048740473051e-10,
+      -7.074534554082162e-14, 2787.582246997859, -2.2287435033652683]
     note: 'Thermo group additivity estimation: group(Cds-OdHH) + radical(HCdsJO)'
   transport: {model: gas, geometry: nonlinear, diameter: 3.590000000000001, well-depth: 498.001556803607,
     note: GRI-Mech}
@@ -199,12 +199,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1442.3511750737548, 5000.0]
+    temperature-ranges: [100.0, 1442.3580101782086, 5000.0]
     data:
-    - [4.102644262821686, -0.0014406893453596408, 5.450704522808327e-06, -3.580035535341835e-09,
-      7.561975727674366e-13, 50400.578468202875, -0.411767744752251]
-    - [2.626461951839261, 0.003947647061872542, -1.499250600733676e-06, 2.545411695073568e-10,
-      -1.6295740679010454e-14, 50691.75925170181, 6.783860566624157]
+    - [4.102643682622427, -0.0014406835121726618, 5.450688287473449e-06, -3.5800194681993524e-09,
+      7.561924806653407e-13, 50400.57849602855, -0.4117655884033766]
+    - [2.6264740273422635, 0.003947629223585963, -1.4992413415313327e-06, 2.545391499915196e-10,
+      -1.629558318782858e-14, 50691.75316398369, 6.783790698934837]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: nonlinear, diameter: 3.8, well-depth: 144.00072548202698,
     note: GRI-Mech}
@@ -213,12 +213,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1337.620819587787, 5000.0]
+    temperature-ranges: [100.0, 1337.627303178629, 5000.0]
     data:
-    - [3.915468545997816, 0.0018415334744105523, 3.487446141728892e-06, -3.3275059960317733e-09,
-      8.499669695415019e-13, 16285.63932910768, 0.3517380395131654]
-    - [3.5414438177641827, 0.0047678891393774115, -1.8214953036507109e-06, 3.2887903936663636e-10,
-      -2.2254753367320316e-14, 16223.964546647976, 1.6604283078795798]
+    - [3.915467627996589, 0.001841543038966437, 3.4874181471700314e-06, -3.327476648677652e-09,
+      8.499570768410386e-13, 16285.639371722482, 0.3517414228537716]
+    - [3.5414572225301972, 0.004767868738173273, -1.8214844677356902e-06, 3.2887663334895645e-10,
+      -2.2254563074621602e-14, 16223.958038756007, 1.660351193289797]
     note: 'Thermo library: primaryThermoLibrary + radical(CH3)'
   transport: {model: gas, geometry: nonlinear, diameter: 3.8, well-depth: 144.00072548202698,
     note: GRI-Mech}
@@ -227,12 +227,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1402.2812011786486, 5000.0]
+    temperature-ranges: [100.0, 1402.2848955097152, 5000.0]
     data:
-    - [4.322896688132622, -0.00506327946440804, 2.151558020865406e-05, -1.7652165578523147e-08,
-      4.318158267459416e-12, -14278.956505443542, 2.3924226447408348]
-    - [3.179936326492375, 0.00955601269235614, -6.273028454801088e-06, 1.3355481910102911e-09,
-      -9.684126206021399e-14, -15075.21914563935, 4.31085170341811]
+    - [4.322893745207224, -0.005063249479937248, 2.1515495168109833e-05, -1.76520795881397e-08,
+      4.3181303801961645e-12, -14278.956366088585, 2.3924335479025562]
+    - [3.1799898971516543, 0.00955593266295388, -6.272986551368634e-06, 1.3355389892308e-09,
+      -9.68405406001952e-14, -15075.245773494298, 4.310542416920189]
     note: 'Thermo group additivity estimation: group(Cds-OdHH)'
   transport: {model: gas, geometry: nonlinear, diameter: 3.590000000000001, well-depth: 498.001556803607,
     rotational-relaxation: 2.0, note: GRI-Mech}
@@ -241,12 +241,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1084.123827322365, 5000.0]
+    temperature-ranges: [100.0, 1084.1178897101286, 5000.0]
     data:
-    - [4.205413249592893, -0.005355550700516357, 2.5112249357340948e-05, -2.137618922935306e-08,
-      5.97520127499108e-12, -10161.943218560951, -0.9212721095036059]
-    - [0.9082771923874331, 0.011454066909071433, -4.571727616998398e-06, 8.29189195152023e-10,
-      -5.6631286728402924e-14, -9719.979461834091, 13.993029451960226]
+    - [4.205416684633066, -0.005355590254627177, 2.511238250111796e-05, -2.137635320163276e-08,
+      5.9752670131915595e-12, -10161.943368029231, -0.9212844871470729]
+    - [0.9082573996547298, 0.011454099528933412, -4.571746006222714e-06, 8.291934667300837e-10,
+      -5.66316365457203e-14, -9719.970790335326, 13.993141571614126]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: nonlinear, diameter: 3.746000000000001, well-depth: 141.400440100105,
     polarizability: 2.600000000000002, rotational-relaxation: 13.0, note: GRI-Mech}
@@ -255,12 +255,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 988.8860879833867, 5000.0]
+    temperature-ranges: [100.0, 988.874846895476, 5000.0]
     data:
-    - [3.2786139579157667, 0.0027414907869317043, 7.160850310649065e-06, -1.080287685514878e-08,
-      4.14288279908879e-12, -48470.31456638012, 5.979355663789081]
-    - [4.546085505272925, 0.0029191505308481846, -1.1548474402701926e-06, 2.276560890459939e-10,
-      -1.7091195474740168e-14, -48980.355193356234, -1.432689313852118]
+    - [3.278622967759262, 0.002741382373989827, 7.161238132337091e-06, -1.0803389384388666e-08,
+      4.1431045806313505e-12, -48470.314952383545, 5.979323504737395]
+    - [4.546050274062975, 0.002919210558291122, -1.1548821046550818e-06, 2.276642852647346e-10,
+      -1.7091875765043676e-14, -48980.34041889094, -1.4324910236617816]
     note: 'Thermo group additivity estimation: missing(O2d-Cdd) + missing(O2d-Cdd)
       + group(Cdd-OdOd)'
   transport: {model: gas, geometry: linear, diameter: 3.763, well-depth: 244.00106224424113,
@@ -270,12 +270,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 895.0128423768832, 5000.0]
+    temperature-ranges: [100.0, 895.0163946403012, 5000.0]
     data:
-    - [3.711747875498063, 0.0019310495477475086, 2.1234224669361647e-05, -3.031581261488382e-08,
-      1.2487821239782904e-11, -4007.4595420199803, 7.291993676284961]
-    - [6.0562988011935595, 0.0030217384679415552, 1.720948400698776e-08, -6.962736851576313e-11,
-      5.182164230170264e-15, -4890.505525515445, -6.3476542841121555]
+    - [3.711740249971209, 0.0019311457977334778, 2.123385699735588e-05, -3.031528812969471e-08,
+      1.2487574647076677e-11, -4007.4592181376324, 7.292020622080347]
+    - [6.056318547324978, 0.0030217036257262145, 1.723010962975875e-08, -6.963233382451129e-11,
+      5.182581927964743e-15, -4890.513428418116, -6.34776466810346]
     note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH) +
       radical(CsJOH)'
   transport: {model: gas, geometry: nonlinear, diameter: 3.6900000000000013, well-depth: 417.00182525120056,
@@ -285,12 +285,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 916.8834490980655, 5000.0]
+    temperature-ranges: [100.0, 916.8968434206298, 5000.0]
     data:
-    - [4.0013575561328585, -0.004156835987149363, 3.263543261448762e-05, -3.71118105654598e-08,
-      1.3570917933379284e-11, -6.152570493302685, 6.813714035946757]
-    - [4.016223845036489, 0.006268132072155586, -1.5806804808679084e-06, 2.44606571076615e-10,
-      -1.7033720648694282e-14, -449.8054684774207, 4.338796349824254]
+    - [4.0013327502495155, -0.004156526476422401, 3.263426883212575e-05, -3.7110180766619686e-08,
+      1.3570166892492088e-11, -6.151515491093088, 6.8138019013791435]
+    - [4.016294811471149, 0.006268007893365234, -1.5806074006739916e-06, 2.445890523709642e-10,
+      -1.70322515470223e-14, -449.83419135504226, 4.338398992219582]
     note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH) +
       radical(H3COJ)'
   transport: {model: gas, geometry: nonlinear, diameter: 3.6900000000000013, well-depth: 417.00182525120056,
@@ -300,12 +300,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 952.1389908637451, 5000.0]
+    temperature-ranges: [100.0, 952.1389545704913, 5000.0]
     data:
-    - [3.8949618831293553, -0.0007713534032064971, 2.6475516242260254e-05, -2.9179363149306652e-08,
-      1.0083470134889905e-11, -26335.85476940014, 6.364759206338717]
-    - [3.138078300120791, 0.010354206425018032, -3.569573213259954e-06, 6.2228670380635e-10,
-      -4.2780556797788775e-14, -26551.895613135097, 8.087777938366735]
+    - [3.8949619311009682, -0.0007713539892289695, 2.6475518384892784e-05, -2.917936605714971e-08,
+      1.0083471431111355e-11, -26335.854771452, 6.364759035632583]
+    - [3.138078144441756, 0.010354206693580961, -3.5695733697248403e-06, 6.222867410402885e-10,
+      -4.278055990314069e-14, -26551.895548904657, 8.087778812494083]
     note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH)'
   transport: {model: gas, geometry: nonlinear, diameter: 3.626000000000001, well-depth: 481.802091582003,
     rotational-relaxation: 1.0, note: GRI-Mech}
@@ -314,12 +314,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1076.5739030931832, 5000.0]
+    temperature-ranges: [100.0, 1076.5707431623787, 5000.0]
     data:
-    - [3.038528423280286, 0.011544944603038693, -2.1326485954432746e-05, 1.819338534674556e-08,
-      -5.41594365314797e-12, 66398.01413786084, 5.966763865161724]
-    - [4.008476679662765, 0.002068132533447794, 6.051403922076703e-08, -1.1771143178546624e-10,
-      1.292843103778667e-14, 66529.51239223393, 2.796431735903967]
+    - [3.038526076764681, 0.011544971712654409, -2.1326577630156857e-05, 1.8193498854298534e-08,
+      -5.415989423373292e-12, 66398.01423981925, 5.966772314365718]
+    - [4.0084898009954175, 0.0020681108532139827, 6.052628413041129e-08, -1.1771428006220733e-10,
+      1.2928664540905204e-14, 66529.5066627588, 2.796357444487442]
     note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH) + radical(Acetyl)'
   transport: {model: gas, geometry: linear, diameter: 4.1000000000000005, well-depth: 209.00064369691785,
     rotational-relaxation: 2.5, note: GRI-Mech}
@@ -328,12 +328,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 888.6182543600265, 5000.0]
+    temperature-ranges: [100.0, 888.6312703495089, 5000.0]
     data:
-    - [3.0357585217151586, 0.007712248787838784, 2.535472846104679e-06, -1.0814091419221027e-08,
-      5.50793884017531e-12, 25852.6438513772, 4.544573545031331]
-    - [5.7620170200918155, 0.002371637509595834, -1.4961216335698123e-07, -2.1908364280616377e-11,
-      2.21719408295192e-15, 25094.4612801627, -9.825927939150352]
+    - [3.035741541159452, 0.007712463869898586, 2.5346473132966697e-06, -1.0812907257939146e-08,
+      5.507378740942841e-12, 25852.644572333335, 4.544633504234925]
+    - [5.762059744831072, 0.002371561933486471, -1.495673463818596e-07, -2.1919166811126934e-11,
+      2.218103671549502e-15, 25094.44423800569, -9.826166661316744]
     note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH)'
   transport: {model: gas, geometry: linear, diameter: 4.1000000000000005, well-depth: 209.00064369691785,
     rotational-relaxation: 2.5, note: GRI-Mech}
@@ -342,12 +342,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 936.0672810203184, 5000.0]
+    temperature-ranges: [100.0, 936.0638710543434, 5000.0]
     data:
-    - [3.4564721955019664, 0.01057287065008409, -7.35997930717575e-06, 7.974865857027052e-10,
-      8.644788930195111e-13, 22595.688064401904, 7.094966296818602]
-    - [5.9981069864241885, 0.003144794134936119, -9.578007435439627e-07, 1.5562106735769888e-10,
-      -1.0430827416714007e-14, 21969.463783317686, -5.802371777239033]
+    - [3.4564741766825713, 0.010572846175575629, -7.359888529672018e-06, 7.973614621605504e-10,
+      8.64535565921129e-13, 22595.687980009596, 7.094959264554976]
+    - [5.998100816612723, 0.0031448048531052264, -9.578070191018402e-07, 1.5562256617433557e-10,
+      -1.0430952759847218e-14, 21969.466304795515, -5.802337182407708]
     note: 'Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH)
       + missing(Cdd-CdO2d) + radical(Cds_P)'
   transport: {model: gas, geometry: nonlinear, diameter: 2.5000000000000013, well-depth: 150.00110650441783,
@@ -357,12 +357,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 931.9858880076591, 5000.0]
+    temperature-ranges: [100.0, 931.9620386849122, 5000.0]
     data:
-    - [3.9066414443391624, -0.00406161805089794, 3.867505561886614e-05, -4.629356294110721e-08,
-      1.7288184850765833e-11, 34797.18098324665, 6.098116827390869]
-    - [5.448161345038558, 0.004983220634586766, -1.088008027091821e-06, 1.7978956968030537e-10,
-      -1.4505633804539655e-14, 33829.69476393835, -4.879180043982607]
+    - [3.9067052224888306, -0.004062407608381454, 3.867799265691756e-05, -4.629762490027485e-08,
+      1.729003139946922e-11, 34797.178267497635, 6.097890545879522]
+    - [5.447966243943666, 0.004983560085949153, -1.0882069947704135e-06, 1.798371274522559e-10,
+      -1.4509613313229812e-14, 33829.77433382413, -4.878086417352228]
     note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH)
       + radical(Cds_P)'
   transport: {model: gas, geometry: nonlinear, diameter: 4.1000000000000005, well-depth: 209.00064369691785,
@@ -372,12 +372,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 956.6589663809253, 5000.0]
+    temperature-ranges: [100.0, 956.6689491705725, 5000.0]
     data:
-    - [3.5274937117983933, 0.007083323568383587, 9.178495162982448e-06, -1.6427295974845557e-08,
-      6.7119937845095964e-12, -7123.942950136391, 5.743686833486504]
-    - [5.764843860393455, 0.005965775843435247, -1.984972026524795e-06, 3.527701091332367e-10,
-      -2.5164077388183256e-14, -7928.956600867915, -6.9211732597275475]
+    - [3.5274804055011524, 0.007083486242205215, 9.177900378006544e-06, -1.6426489708137257e-08,
+      6.711635150789706e-12, -7123.942382209249, 5.743734168371629]
+    - [5.764889204717002, 0.005965697671832553, -1.9849265041966017e-06, 3.5275927958549083e-10,
+      -2.5163174396771523e-14, -7928.975322079587, -6.92142788806353]
     note: 'Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH)
       + missing(Cdd-CdO2d)'
   transport: {model: gas, geometry: nonlinear, diameter: 3.9700000000000006, well-depth: 436.0012277388149,
@@ -387,12 +387,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 940.4415341496032, 5000.0]
+    temperature-ranges: [100.0, 940.418247087086, 5000.0]
     data:
-    - [3.979761078299263, -0.007575804379415596, 5.5298083380567165e-05, -6.362321213029474e-08,
-      2.3177190400951143e-11, 5077.460147499724, 4.0461684201547214]
-    - [5.202940933280232, 0.007824516477330179, -2.1268877513906106e-06, 3.7970335544514704e-10,
-      -2.946814128701208e-14, 3936.3029880366635, -6.623812180250903]
+    - [3.9798415026745158, -0.007576795695064226, 5.5301749021260425e-05, -6.36282467356439e-08,
+      2.3179461952714415e-11, 5077.456720344708, 4.0458828180531095]
+    - [5.202685599067635, 0.00782495932129625, -2.127146740857326e-06, 3.797651593095124e-10,
+      -2.9473306602423246e-14, 3936.4075648915114, -6.622380040353341]
     note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH)'
   transport: {model: gas, geometry: nonlinear, diameter: 3.9710000000000005, well-depth: 280.80075319274636,
     rotational-relaxation: 1.5, note: GRI-Mech}
@@ -401,12 +401,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 900.3133686413051, 5000.0]
+    temperature-ranges: [100.0, 900.3134894489242, 5000.0]
     data:
-    - [3.8218366887126693, -0.0034336137652750723, 5.092576559329648e-05, -6.202121616415652e-08,
-      2.3707360339402987e-11, 13066.01287427912, 7.616431110400184]
-    - [5.156207199872521, 0.009431228225167086, -1.8194614628685796e-06, 2.2119612633683184e-10,
-      -1.4348159485107404e-14, 12064.083237107747, -2.9109776507588903]
+    - [3.821836273781996, -0.0034336085398177577, 5.0925745698192944e-05, -6.202118789954702e-08,
+      2.3707347111588728e-11, 13066.012891898954, 7.61643257724655]
+    - [5.156208306185573, 0.009431226276708927, -1.8194603109290526e-06, 2.2119584928108884e-10,
+      -1.434813619419196e-14, 12064.082793230154, -2.910983837429268]
     note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) +
       radical(CCJ)'
   transport: {model: gas, geometry: nonlinear, diameter: 4.3020000000000005, well-depth: 252.30104810022812,
@@ -416,12 +416,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1130.2428926130467, 5000.0]
+    temperature-ranges: [100.0, 1130.229527376887, 5000.0]
     data:
-    - [4.057636187975462, -0.0007879398698184641, 2.908788069492715e-06, -1.475204287660629e-09,
-      2.128490170160392e-13, -30281.5866521907, -0.31136534685788253]
-    - [2.8432480470655004, 0.002751089366900853, -7.8103367121036e-07, 1.0724414332729549e-10,
-      -5.793963421285384e-15, -29958.611693452458, 5.910433578723651]
+    - [4.0576350324382435, -0.0007879268259766038, 2.908745359555667e-06, -1.4751533432712154e-09,
+      2.128292857644156e-13, -30281.58660142529, -0.31136116480217385]
+    - [2.8432560092133228, 0.0027510764450291783, -7.81026468417208e-07, 1.072424842465603e-10,
+      -5.79382842272479e-15, -29958.615252484073, 5.910388340788128]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: nonlinear, diameter: 2.6050000000000004, well-depth: 572.4019516813576,
     dipole: 1.8439999999999999, rotational-relaxation: 4.0, note: GRI-Mech}
@@ -430,12 +430,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 3381.427070109808, 5000.0]
+    temperature-ranges: [100.0, 3937.4317070531474, 5000.0]
     data:
-    - [2.4999999999985287, 9.628563723021598e-15, -1.4423129357510334e-17, 7.111203555044388e-21,
-      -1.081468248287365e-24, 85474.52470343288, 3.659784206708707]
-    - [2.499999993394482, 7.0272581087493795e-12, -2.7749960501602356e-15, 4.81886544110849e-19,
-      -3.1045794407491553e-23, 85474.52470835333, 3.6597842472867588]
+    - [2.500000000007047, -4.355965157936201e-14, 6.018702929241786e-17, -2.722301540443986e-20,
+      3.793163699805646e-24, 85474.52470343211, 3.6597842066730095]
+    - [2.5000003378922293, -3.234537149837559e-10, 1.1570635152611676e-13, -1.832787034677946e-17,
+      1.0844882370603103e-21, 85474.52442196952, 3.659782093957159]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: atom, diameter: 3.2980000000000005, well-depth: 71.40020436655509,
     note: GRI-Mech}
@@ -444,12 +444,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1009.8671367328868, 5000.0]
+    temperature-ranges: [100.0, 1009.8708057502912, 5000.0]
     data:
-    - [3.3040912347897615, 0.012502446003621081, -3.795055354192445e-06, -4.4633009808641336e-09,
-      2.663225471130415e-12, 8782.035416515859, 7.197168970728035]
-    - [6.7124551454507815, 0.005148330500649028, -2.0007834627740915e-06, 3.788190799793496e-10,
-      -2.7409124748516927e-14, 7780.23551660169, -10.831376654084673]
+    - [3.304087973229727, 0.01250248485622879, -3.7951924250664015e-06, -4.463122728730499e-09,
+      2.6631496728579284e-12, 8782.035556651996, 7.197180637326219]
+    - [6.712469069000979, 0.005148306955083985, -2.0007699389212864e-06, 3.78815894942322e-10,
+      -2.740886117401159e-14, 7780.2296193740285, -10.831455133638801]
     note: 'Thermo group additivity estimation: group(O2s-CtH) + group(Ct-CtOs) + group(Ct-CtH)'
   transport: {model: gas, geometry: nonlinear, diameter: 3.9700000000000006, well-depth: 436.0012277388149,
     rotational-relaxation: 2.0, note: GRI-Mech}
@@ -458,12 +458,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 914.2195653125194, 5000.0]
+    temperature-ranges: [100.0, 914.2116020861831, 5000.0]
     data:
-    - [3.347148890024995, 0.0012878732026556307, 5.399642419215212e-05, -7.841121904676618e-08,
-      3.240708687065647e-11, -2992.8440212693995, 8.9731019330448]
-    - [11.726154554803275, -0.001473691800042265, 2.907484426602473e-06, -5.970162857550277e-10,
-      3.7029752558219025e-14, -5941.538943574109, -38.44712632255116]
+    - [3.347196840427565, 0.0012872740814258146, 5.399868121989472e-05, -7.841438689681067e-08,
+      3.240855021277469e-11, -2992.8460602521013, 8.972932135895645]
+    - [11.726019036050477, -0.0014734544263003628, 2.9073446308875385e-06, -5.969827568656105e-10,
+      3.702693978288885e-14, -5941.484167993394, -38.44636767007471]
     note: 'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH)
       + group(Cds-CdsHH) + radical(C=COJ)'
   transport: {model: gas, geometry: nonlinear, diameter: 3.9700000000000006, well-depth: 436.0012277388149,
@@ -473,12 +473,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 984.2016120728738, 5000.0]
+    temperature-ranges: [100.0, 984.197680603768, 5000.0]
     data:
-    - [3.7007802531138334, 0.0003879420044348043, 3.8692486968828104e-05, -4.5244175226526585e-08,
-      1.588568911984255e-11, -21380.907966251474, 9.13565622207468]
-    - [4.588928731919886, 0.01288931344454544, -4.914985254816196e-06, 9.265000639719394e-10,
-      -6.710044287886815e-14, -22336.02926281222, 0.9008805816430335]
+    - [3.7007899203288224, 0.00038782542085882675, 3.8692905312513264e-05, -4.524473009262779e-08,
+      1.5885930165726808e-11, -21380.908380185487, 9.13562173300882]
+    - [4.588891681956185, 0.012889376676989747, -4.915021813955812e-06, 9.26508715798075e-10,
+      -6.710116145936973e-14, -22336.013760155674, 0.9010890403489865]
     note: 'Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH)'
   transport: {model: gas, geometry: nonlinear, diameter: 3.9700000000000006, well-depth: 436.0012277388149,
     rotational-relaxation: 2.0, note: GRI-Mech}
@@ -487,12 +487,12 @@ species:
   thermo:
     model: NASA7
     reference-pressure: 10000.0
-    temperature-ranges: [100.0, 986.5741824852131, 5000.0]
+    temperature-ranges: [100.0, 986.5783141978117, 5000.0]
     data:
-    - [3.052565931612535, 0.01250994052655728, 3.793862567309607e-05, -5.120220837447088e-08,
-      1.8706492840834734e-11, -14454.176775999556, 10.067246001067637]
-    - [5.91316392026703, 0.021876253744009963, -8.176607701325125e-06, 1.4985452522965277e-09,
-      -1.0599135379428694e-13, -16038.878659602295, -8.865558390351929]
+    - [3.052552781024803, 0.0125100989428809, 3.7938058095217115e-05, -5.120145693587291e-08,
+      1.8706167044773312e-11, -14454.176212770122, 10.067292928454926]
+    - [5.9132148512337706, 0.021876166894657482, -8.176557517977191e-06, 1.4985333815155727e-09,
+      -1.0599036819008721e-13, -16038.899994267074, -8.865844996334646]
     note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH)
       + group(Cs-CsHHH)'
   transport: {model: gas, geometry: nonlinear, diameter: 4.982000000000001, well-depth: 266.8010668626943,
@@ -634,26 +634,26 @@ reactions:
 - equation: CH2O(15) + O2(7) <=> HCO(12) + HO2(6)
   rate-constant: {A: 100000000000.00002, b: 0.0, Ea: 167360000.00000003}
   note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + 2 O2(7) + O2(7) <=> HO2(6) + O2(7) + O2(7)
+- equation: H(4) + O2(7) + O2(7) <=> HO2(6) + O2(7)
   rate-constant: {A: 20800000000000.004, b: -1.24, Ea: 0.0}
   efficiencies: {O2(7): 1.0}
   note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + H2O(28) + O2(7) + H2O(28) <=> H2O(28) + HO2(6) + H2O(28)
+- equation: H(4) + O2(7) + H2O(28) <=> HO2(6) + H2O(28)
   rate-constant: {A: 11260000000000.002, b: -0.76, Ea: 0.0}
   efficiencies: {H2O(28): 1.0}
   note: 'Library reaction: GRI-Mech3.0'
 - equation: H(4) + O2(7) <=> O(2) + OH(5)
   rate-constant: {A: 26500000000000.004, b: -0.6707, Ea: 71299544.00000001}
   note: 'Library reaction: GRI-Mech3.0'
-- equation: 2 H(4) + H2(3) + H2(3) <=> 2 H2(3) + H2(3)
+- equation: 2 H(4) + H2(3) <=> H2(3) + H2(3)
   rate-constant: {A: 90000000000.00002, b: -0.6, Ea: 0.0}
   efficiencies: {H2(3): 1.0}
   note: 'Library reaction: GRI-Mech3.0'
-- equation: 2 H(4) + H2O(28) + H2O(28) <=> H2(3) + H2O(28) + H2O(28)
+- equation: 2 H(4) + H2O(28) <=> H2(3) + H2O(28)
   rate-constant: {A: 60000000000000.01, b: -1.25, Ea: 0.0}
   efficiencies: {H2O(28): 1.0}
   note: 'Library reaction: GRI-Mech3.0'
-- equation: CO2(17) + 2 H(4) + CO2(17) <=> CO2(17) + H2(3) + CO2(17)
+- equation: 2 H(4) + CO2(17) <=> H2(3) + CO2(17)
   rate-constant: {A: 550000000000000.1, b: -2.0, Ea: 0.0}
   efficiencies: {CO2(17): 1.0}
   note: 'Library reaction: GRI-Mech3.0'
@@ -696,9 +696,8 @@ reactions:
 - equation: CH2OH(18) + H(4) <=> CH2(S)(13) + H2O(28)
   rate-constant: {A: 32800000000.000004, b: -0.09, Ea: 2552240.0000000005}
   note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3O(19) + H(4) + H(4) <=> CH2OH(18) + H(4) + H(4)
+- equation: CH3O(19) + H(4) <=> CH2OH(18) + H(4)
   rate-constant: {A: 41500.00000000001, b: 1.63, Ea: 8050016.000000002}
-  efficiencies: {H(4): 1.0}
   note: 'Library reaction: GRI-Mech3.0'
 - equation: CH3O(19) + H(4) <=> CH2O(15) + H2(3)
   rate-constant: {A: 20000000000.000004, b: 0.0, Ea: 0.0}
@@ -736,9 +735,8 @@ reactions:
 - equation: CH2CO(25) + H(4) <=> CH3(14) + CO(10)
   rate-constant: {A: 11300000000.000002, b: 0.0, Ea: 14342752.000000002}
   note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + HCCOH(30) + H(4) <=> CH2CO(25) + H(4) + H(4)
+- equation: H(4) + HCCOH(30) <=> CH2CO(25) + H(4)
   rate-constant: {A: 10000000000.000002, b: 0.0, Ea: 0.0}
-  efficiencies: {H(4): 1.0}
   note: 'Library reaction: GRI-Mech3.0'
 - equation: H2(3) + OH(5) <=> H(4) + H2O(28)
   rate-constant: {A: 216000.00000000003, b: 1.51, Ea: 14351120.000000002}
@@ -920,9 +918,8 @@ reactions:
 - equation: CH2(S)(13) + H2(3) <=> CH3(14) + H(4)
   rate-constant: {A: 70000000000.00002, b: 0.0, Ea: 0.0}
   note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + H2O(28) + H2O(28) <=> CH2(11) + H2O(28) + H2O(28)
+- equation: CH2(S)(13) + H2O(28) <=> CH2(11) + H2O(28)
   rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0}
-  efficiencies: {H2O(28): 1.0}
   note: 'Library reaction: GRI-Mech3.0'
 - equation: CH2(S)(13) + CH3(14) <=> C2H4(26) + H(4)
   rate-constant: {A: 12000000000.000002, b: 0.0, Ea: -2384880.0}
@@ -930,13 +927,11 @@ reactions:
 - equation: CH2(S)(13) + CH4(16) <=> 2 CH3(14)
   rate-constant: {A: 16000000000.000002, b: 0.0, Ea: -2384880.0}
   note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + CO(10) + CO(10) <=> CH2(11) + CO(10) + CO(10)
+- equation: CH2(S)(13) + CO(10) <=> CH2(11) + CO(10)
   rate-constant: {A: 9000000000.000002, b: 0.0, Ea: 0.0}
-  efficiencies: {CO(10): 1.0}
   note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + CO2(17) + CO2(17) <=> CH2(11) + CO2(17) + CO2(17)
+- equation: CH2(S)(13) + CO2(17) <=> CH2(11) + CO2(17)
   rate-constant: {A: 7000000000.000001, b: 0.0, Ea: 0.0}
-  efficiencies: {CO2(17): 1.0}
   note: 'Library reaction: GRI-Mech3.0'
 - equation: CH2(S)(13) + CO2(17) <=> CH2O(15) + CO(10)
   rate-constant: {A: 14000000000.000002, b: 0.0, Ea: 0.0}
@@ -974,7 +969,7 @@ reactions:
 - equation: CH3(14) + ethane(1) <=> C2H5(27) + CH4(16)
   rate-constant: {A: 6140.000000000002, b: 1.74, Ea: 43722800.0}
   note: 'Library reaction: GRI-Mech3.0'
-- equation: H2O(28) + HCO(12) + H2O(28) <=> CO(10) + H(4) + H2O(28) + H2O(28)
+- equation: HCO(12) + H2O(28) <=> CO(10) + H(4) + H2O(28)
   rate-constant: {A: 1500000000000000.2, b: -1.0, Ea: 71128000.0}
   efficiencies: {H2O(28): 1.0}
   note: 'Library reaction: GRI-Mech3.0'
@@ -1056,7 +1051,7 @@ reactions:
 - equation: CH3CHO(32) + HO2(6) => CH3(14) + CO(10) + H2O2(8)
   rate-constant: {A: 3010000000.0000005, b: 0.0, Ea: 49885832.0}
   note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3(14) + CH3CHO(32) + CH3(14) => CH3(14) + CH4(16) + CO(10) + CH3(14)
+- equation: CH3CHO(32) + CH3(14) => CH4(16) + CO(10) + CH3(14)
   rate-constant: {A: 2720.0000000000005, b: 1.77, Ea: 24769280.000000004}
   efficiencies: {CH3(14): 1.0}
   note: 'Library reaction: GRI-Mech3.0'
diff --git a/test/rmgpy/test_data/yaml_writer_data/cantera2/from_main_test.yaml b/test/rmgpy/test_data/yaml_writer_data/cantera2/from_main_test.yaml
index 346df39d34..38930866a9 100644
--- a/test/rmgpy/test_data/yaml_writer_data/cantera2/from_main_test.yaml
+++ b/test/rmgpy/test_data/yaml_writer_data/cantera2/from_main_test.yaml
@@ -1,30 +1,36 @@
 description: RMG-Py Generated Mechanism
-generator: 'RMG-Py CanteraWriter2 at /Users/rwest/Code/RMG-Py/rmgpy/yaml_cantera2.py
-  (git commit: 36d0039)'
+generator: 'RMG-Py CanteraWriter2 at /Users/daniellelucey/RMG-Py/rmgpy/yaml_cantera2.py
+  (git commit: 063b6b0)'
 cantera-version: '3.1'
 units: {length: m, time: s, quantity: mol, activation-energy: J/mol}
+elements:
+- {symbol: D, atomic-weight: 2.014101715758443}
+- {symbol: T, atomic-weight: 3.0160490423440933}
+- {symbol: CI, atomic-weight: 13.003353960812092}
+- {symbol: OI, atomic-weight: 17.999159172177315}
+- {symbol: X, atomic-weight: 195.083}
 phases:
 - name: gas
   thermo: ideal-gas
-  elements: [Ar, Br, C, Cl, E, F, H, He, I, N, Ne, O, S, Si]
+  elements: [Ar, Br, C, CI, Cl, D, F, H, He, I, N, Ne, O, OI, S, Si, T, X]
   species: [N2, Ar, He, Ne, ethane(1), O(2), H2(3), H(4), OH(5), HO2(6), O2(7), H2O2(8),
     CH(9), CO(10), CH2(11), HCO(12), CH2(S)(13), CH3(14), CH2O(15), CH4(16), CO2(17),
     CH2OH(18), CH3O(19), CH3OH(20), C2H(21), C2H2(22), HCCO(23), C2H3(24), CH2CO(25),
     C2H4(26), C2H5(27), H2O(28), C(29), HCCOH(30), CH2CHO(31), CH3CHO(32), C3H8(33)]
   kinetics: gas
-  reactions: declared-species
   transport: mixture-averaged
+  state: {T: 300.0, P: 1 atm}
 species:
 - name: ethane(1)
   composition: {H: 6, C: 2}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 954.5110936886715, 5000.0]
+    temperature-ranges: [100.0, 954.5165316630638, 5000.0]
     data:
-    - [3.780345805837327, -0.0032427616688195738, 5.5238540835961135e-05, -6.385877469439608e-08,
-      2.28639998353842e-11, -11620.34135275107, 5.210297172176226]
-    - [4.589795312018622, 0.014150836627966965, -4.7596579825052244e-06, 8.603029496983977e-10,
-      -6.217238823881424e-14, -12721.75068161533, -3.6171891868496764]
+    - [3.7803274333291164, -0.003242536810039668, 5.523771743952032e-05, -6.385765657832756e-08,
+      2.286350154835937e-11, -11620.34056878642, 5.2103625138745535]
+    - [4.589857356655155, 0.01415072957994417, -4.759595608783751e-06, 8.602881051327119e-10,
+      -6.21711500823632e-14, -12721.776270468992, -3.617537540469888]
     note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH)'
   transport: {model: gas, geometry: nonlinear, well-depth: 252.30104810022812, diameter: 4.3020000000000005,
     rotational-relaxation: 1.5, note: GRI-Mech}
@@ -32,12 +38,12 @@ species:
   composition: {O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 3381.427070109808, 5000.0]
+    temperature-ranges: [100.0, 3937.4317070531474, 5000.0]
     data:
-    - [2.4999999999985287, 9.628563723021598e-15, -1.4423129357510334e-17, 7.111203555044388e-21,
-      -1.081468248287365e-24, 29230.244128550923, 5.12616427269486]
-    - [2.499999993394482, 7.0272581087493795e-12, -2.7749960501602356e-15, 4.81886544110849e-19,
-      -3.1045794407491553e-23, 29230.244133471373, 5.126164313272914]
+    - [2.500000000007047, -4.355965157936201e-14, 6.018702929241786e-17, -2.722301540443986e-20,
+      3.793163699805646e-24, 29230.24412855015, 5.126164272659162]
+    - [2.5000003378922293, -3.234537149837559e-10, 1.1570635152611676e-13, -1.832787034677946e-17,
+      1.0844882370603103e-21, 29230.243847087564, 5.126162159943312]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: atom, well-depth: 80.00026940977129, diameter: 2.7500000000000004,
     note: GRI-Mech}
@@ -45,12 +51,12 @@ species:
   composition: {H: 2}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1959.0734570532368, 5000.0]
+    temperature-ranges: [100.0, 1959.0704060489752, 5000.0]
     data:
-    - [3.4353640322436836, 0.000212711088867548, -2.786267109928371e-07, 3.4026847506425956e-10,
-      -7.76035238245164e-14, -1031.3598354840772, -3.9084169952050014]
-    - [2.7881746899044373, 0.0005876294327569003, 1.5901580485407815e-07, -5.527498406457646e-11,
-      4.343188667565404e-15, -596.1494960879099, 0.11268014479418695]
+    - [3.4353639487680128, 0.0002127118156028557, -2.7862835897145624e-07, 3.402697677898988e-10,
+      -7.760384389606823e-14, -1031.3598307378923, -3.9084166738022317]
+    - [2.788183431931728, 0.0005876180754751174, 1.5902112168376917e-07, -5.527605114100645e-11,
+      4.343266442811977e-15, -596.1546540947348, 0.11262832427188434]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: linear, well-depth: 38.00012796964137, diameter: 2.92,
     polarizability: 0.7900000000000004, rotational-relaxation: 280.0, note: GRI-Mech}
@@ -58,12 +64,12 @@ species:
   composition: {H: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 3381.427070109808, 5000.0]
+    temperature-ranges: [100.0, 3937.4317070531474, 5000.0]
     data:
-    - [2.4999999999985287, 9.628563723021598e-15, -1.4423129357510334e-17, 7.111203555044388e-21,
-      -1.081468248287365e-24, 25474.21776872916, -0.4449728963280224]
-    - [2.499999993394482, 7.0272581087493795e-12, -2.7749960501602356e-15, 4.81886544110849e-19,
-      -3.1045794407491553e-23, 25474.217773649605, -0.444972855749969]
+    - [2.500000000007047, -4.355965157936201e-14, 6.018702929241786e-17, -2.722301540443986e-20,
+      3.793163699805646e-24, 25474.217768728387, -0.4449728963637201]
+    - [2.5000003378922293, -3.234537149837559e-10, 1.1570635152611676e-13, -1.832787034677946e-17,
+      1.0844882370603103e-21, 25474.2174872658, -0.4449750090795722]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: atom, well-depth: 145.00018762466215, diameter: 2.0500000000000003,
     note: GRI-Mech}
@@ -71,12 +77,12 @@ species:
   composition: {H: 1, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1145.7520269685585, 5000.0]
+    temperature-ranges: [100.0, 1145.7521011170168, 5000.0]
     data:
-    - [3.514568030889614, 2.927749474273922e-05, -5.321637895868379e-07, 1.0194907787997865e-09,
-      -3.859453686345065e-13, 3414.2541976175758, 2.104348876239043]
-    - [3.0719398919454433, 0.0006040155603844118, -1.3978216817494781e-08, -2.1344627096837766e-11,
-      2.480657980220244e-15, 3579.386728674486, 4.577999618270958]
+    - [3.514568038834053, 2.9277405618225407e-05, -5.32163500292442e-07, 1.0194904372190674e-09,
+      -3.859452377917145e-13, 3414.25419726746, 2.104348847447872]
+    - [3.071939833652634, 0.0006040156545295, -1.3978269107817313e-08, -2.1344615084426844e-11,
+      2.4806570047627186e-15, 3579.3867548969656, 4.577999949781534]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: linear, well-depth: 80.00026940977129, diameter: 2.7500000000000004,
     note: GRI-Mech}
@@ -84,12 +90,12 @@ species:
   composition: {H: 1, O: 2}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 932.147807123929, 5000.0]
+    temperature-ranges: [100.0, 932.1587116923824, 5000.0]
     data:
-    - [4.04594657447324, -0.0017346688146588037, 1.0376730032838863e-05, -1.022036035881876e-08,
-      3.3491349668804084e-12, -986.754316874425, 4.6358069149070324]
-    - [3.2102333691731144, 0.0036794289568842686, -1.2770210213031316e-06, 2.180465263628796e-10,
-      -1.463389951108199e-14, -910.3663758168628, 8.182947949802738]
+    - [4.045943172132462, -0.001734626698454687, 1.0376573386756708e-05, -1.0220143747577855e-08,
+      3.3490365122259157e-12, -986.754171996653, 4.635818986467584]
+    - [3.210243785202328, 0.0036794108355443496, -1.2770104000866958e-06, 2.1804398774112111e-10,
+      -1.4633687091481033e-14, -910.3706242716864, 8.182889562642405]
     note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH) + radical(HOOJ)'
   transport: {model: gas, geometry: nonlinear, well-depth: 107.40032560095216, diameter: 3.458000000000001,
     rotational-relaxation: 1.0, note: GRI-Mech}
@@ -97,12 +103,12 @@ species:
   composition: {O: 2}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1074.5487910223908, 5000.0]
+    temperature-ranges: [100.0, 1074.5559874666221, 5000.0]
     data:
-    - [3.5373230506433604, -0.001215723673673554, 5.316226913876108e-06, -4.894494564171178e-09,
-      1.4584747893316288e-12, -1038.5885150253216, 4.683679586164618]
-    - [3.1538173541160557, 0.0016780494172578125, -7.69977463345062e-07, 1.5127621307497415e-10,
-      -1.0878302972154481e-14, -1040.815775508589, 6.1675778705421145]
+    - [3.5373217113695397, -0.0012157081866178787, 5.3161744753665525e-06, -4.894429543084893e-09,
+      1.4584485293487145e-12, -1038.5884568564704, 4.6836844075736]
+    - [3.1538247849326697, 0.001678037130877558, -7.699705205295331e-07, 1.5127459750571054e-10,
+      -1.0878170489110307e-14, -1040.8190172537113, 6.167535803814269]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: linear, well-depth: 107.40032560095216, diameter: 3.458000000000001,
     polarizability: 1.6000000000000008, rotational-relaxation: 3.8, note: GRI-Mech}
@@ -110,12 +116,12 @@ species:
   composition: {H: 2, O: 2}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 908.8636980899306, 5000.0]
+    temperature-ranges: [100.0, 908.8554823511466, 5000.0]
     data:
-    - [3.731366284109007, 0.003350606013094521, 9.350720493428984e-06, -1.521051004866441e-08,
-      6.416107043520503e-12, -17721.171163869974, 5.459079107803863]
-    - [5.415764982526016, 0.002610120173918772, -4.3991489926460024e-07, 4.911425476518949e-11,
-      -3.352347640995115e-15, -18302.943400742348, -4.022358081202631]
+    - [3.73137614050705, 0.003350482514942175, 9.351187533876275e-06, -1.5211168513411492e-08,
+      6.416412701320585e-12, -17721.171582843155, 5.459044225733844]
+    - [5.415737793495593, 0.0026101678952029977, -4.399430439107962e-07, 4.912101201717723e-11,
+      -3.3529149506348695e-15, -18302.932441143923, -4.022205933495868]
     note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH)'
   transport: {model: gas, geometry: nonlinear, well-depth: 107.40032560095216, diameter: 3.458000000000001,
     rotational-relaxation: 3.8, note: GRI-Mech}
@@ -123,12 +129,12 @@ species:
   composition: {H: 1, C: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 926.4996998286691, 5000.0]
+    temperature-ranges: [100.0, 926.5000868614704, 5000.0]
     data:
-    - [4.114883798366483, -0.00036105622302789266, -6.34738424724746e-06, 1.0588830857995857e-08,
-      -4.570592635290404e-12, 75083.85536332303, 1.6126948258692664]
-    - [2.3397315833288777, 0.0017585822652602947, -8.029170644997589e-07, 1.4045749082137327e-10,
-      -8.474970838349845e-15, 75650.75149764838, 11.32545135377962]
+    - [4.114884169085687, -0.0003610608257374108, -6.347367058134333e-06, 1.0588806976351849e-08,
+      -4.570581724984619e-12, 75083.85534754528, 1.612693511378359]
+    - [2.3397304757095996, 0.0017585841964054565, -8.029181981027698e-07, 1.4045776206801416e-10,
+      -8.474993553681503e-15, 75650.7519481187, 11.325457559946967]
     note: 'Thermo library: primaryThermoLibrary + radical(Cs_P)'
   transport: {model: gas, geometry: linear, well-depth: 80.00026940977129, diameter: 2.7500000000000004,
     note: GRI-Mech}
@@ -136,12 +142,12 @@ species:
   composition: {C: 1, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1571.6325038092866, 5000.0]
+    temperature-ranges: [100.0, 1571.635577343377, 5000.0]
     data:
-    - [3.568380183872591, -0.0008521275749708765, 2.4891831341165422e-06, -1.5633152724367305e-09,
-      3.135967411946522e-13, -14284.254949016655, 3.579121029658425]
-    - [2.913058334465055, 0.0016465903493515035, -6.886211322091902e-07, 1.2103870467221813e-10,
-      -7.840283442517857e-15, -14180.880154113569, 6.710506180052189]
+    - [3.5683800484025916, -0.0008521262670226395, 2.4891796966658126e-06, -1.5633120860143723e-09,
+      3.135957994412226e-13, -14284.2549422392, 3.579121538053434]
+    - [2.9130626306424436, 0.0016465842199386833, -6.886180363700936e-07, 1.2103804382683996e-10,
+      -7.840232784477964e-15, -14180.882416118407, 6.710481156838912]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: linear, well-depth: 98.10027624123336, diameter: 3.6500000000000004,
     polarizability: 1.9500000000000008, rotational-relaxation: 1.8, note: GRI-Mech}
@@ -149,12 +155,12 @@ species:
   composition: {H: 2, C: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1104.6163817756849, 5000.0]
+    temperature-ranges: [100.0, 1104.6267239631795, 5000.0]
     data:
-    - [4.011923841489133, -0.00015497839451543438, 3.2629774085156933e-06, -2.4042174893371504e-09,
-      5.694965417963233e-13, 45867.680221696675, 0.5332006293939462]
-    - [3.1498337193348007, 0.0029667428526204092, -9.760559992782986e-07, 1.5411531705304938e-10,
-      -9.503384326736568e-15, 46058.139092219215, 4.7780774856041885]
+    - [4.0119238173266885, -0.00015497815596776285, 3.262976760818217e-06, -2.4042168549424923e-09,
+      5.694963373961063e-13, 45867.680222863884, 0.5332007195283763]
+    - [3.149833606344721, 0.0029667430594348385, -9.760561249263692e-07, 1.5411534787212476e-10,
+      -9.503386955575038e-15, 46058.13913461232, 4.778078110804035]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: nonlinear, well-depth: 144.00072548202698, diameter: 3.8,
     note: GRI-Mech}
@@ -162,12 +168,12 @@ species:
   composition: {H: 1, C: 1, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1565.714132371199, 5000.0]
+    temperature-ranges: [100.0, 1565.7120792018852, 5000.0]
     data:
-    - [4.35602339043274, -0.0034709024404038355, 1.2566500153664981e-05, -9.99496787565554e-09,
-      2.278910275533282e-12, 3995.7703823171323, 2.7511152173315896]
-    - [4.618552189478943, 0.005044727567949883, -4.392490375225836e-06, 9.733000206186813e-10,
-      -7.074497320360272e-14, 2787.5657280626556, -2.2289265396150277]
+    - [4.356024400619503, -0.003470912211025233, 1.2566525897003503e-05, -9.994991807684093e-09,
+      2.278917370374692e-12, 3995.7703318779218, 2.751111427914028]
+    - [4.618520755148811, 0.005044772485178862, -4.392513089795063e-06, 9.733048740473051e-10,
+      -7.074534554082162e-14, 2787.582246997859, -2.2287435033652683]
     note: 'Thermo group additivity estimation: group(Cds-OdHH) + radical(HCdsJO)'
   transport: {model: gas, geometry: nonlinear, well-depth: 498.001556803607, diameter: 3.5900000000000007,
     note: GRI-Mech}
@@ -175,12 +181,12 @@ species:
   composition: {H: 2, C: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1442.3511750737548, 5000.0]
+    temperature-ranges: [100.0, 1442.3580101782086, 5000.0]
     data:
-    - [4.102644262821686, -0.0014406893453596408, 5.450704522808327e-06, -3.580035535341835e-09,
-      7.561975727674366e-13, 50400.578468202875, -0.411767744752251]
-    - [2.626461951839261, 0.003947647061872542, -1.499250600733676e-06, 2.545411695073568e-10,
-      -1.6295740679010454e-14, 50691.75925170181, 6.783860566624157]
+    - [4.102643682622427, -0.0014406835121726618, 5.450688287473449e-06, -3.5800194681993524e-09,
+      7.561924806653407e-13, 50400.57849602855, -0.4117655884033766]
+    - [2.6264740273422635, 0.003947629223585963, -1.4992413415313327e-06, 2.545391499915196e-10,
+      -1.629558318782858e-14, 50691.75316398369, 6.783790698934837]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: nonlinear, well-depth: 144.00072548202698, diameter: 3.8,
     note: GRI-Mech}
@@ -188,12 +194,12 @@ species:
   composition: {H: 3, C: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1337.620819587787, 5000.0]
+    temperature-ranges: [100.0, 1337.627303178629, 5000.0]
     data:
-    - [3.915468545997816, 0.0018415334744105523, 3.487446141728892e-06, -3.3275059960317733e-09,
-      8.499669695415019e-13, 16285.63932910768, 0.3517380395131654]
-    - [3.5414438177641827, 0.0047678891393774115, -1.8214953036507109e-06, 3.2887903936663636e-10,
-      -2.2254753367320316e-14, 16223.964546647976, 1.6604283078795798]
+    - [3.915467627996589, 0.001841543038966437, 3.4874181471700314e-06, -3.327476648677652e-09,
+      8.499570768410386e-13, 16285.639371722482, 0.3517414228537716]
+    - [3.5414572225301972, 0.004767868738173273, -1.8214844677356902e-06, 3.2887663334895645e-10,
+      -2.2254563074621602e-14, 16223.958038756007, 1.660351193289797]
     note: 'Thermo library: primaryThermoLibrary + radical(CH3)'
   transport: {model: gas, geometry: nonlinear, well-depth: 144.00072548202698, diameter: 3.8,
     note: GRI-Mech}
@@ -201,12 +207,12 @@ species:
   composition: {H: 2, C: 1, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1402.2812011786486, 5000.0]
+    temperature-ranges: [100.0, 1402.2848955097152, 5000.0]
     data:
-    - [4.322896688132622, -0.00506327946440804, 2.151558020865406e-05, -1.7652165578523147e-08,
-      4.318158267459416e-12, -14278.956505443542, 2.3924226447408348]
-    - [3.179936326492375, 0.00955601269235614, -6.273028454801088e-06, 1.3355481910102911e-09,
-      -9.684126206021399e-14, -15075.21914563935, 4.31085170341811]
+    - [4.322893745207224, -0.005063249479937248, 2.1515495168109833e-05, -1.76520795881397e-08,
+      4.3181303801961645e-12, -14278.956366088585, 2.3924335479025562]
+    - [3.1799898971516543, 0.00955593266295388, -6.272986551368634e-06, 1.3355389892308e-09,
+      -9.68405406001952e-14, -15075.245773494298, 4.310542416920189]
     note: 'Thermo group additivity estimation: group(Cds-OdHH)'
   transport: {model: gas, geometry: nonlinear, well-depth: 498.001556803607, diameter: 3.5900000000000007,
     rotational-relaxation: 2.0, note: GRI-Mech}
@@ -214,12 +220,12 @@ species:
   composition: {H: 4, C: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1084.123827322365, 5000.0]
+    temperature-ranges: [100.0, 1084.1178897101286, 5000.0]
     data:
-    - [4.205413249592893, -0.005355550700516357, 2.5112249357340948e-05, -2.137618922935306e-08,
-      5.97520127499108e-12, -10161.943218560951, -0.9212721095036059]
-    - [0.9082771923874331, 0.011454066909071433, -4.571727616998398e-06, 8.29189195152023e-10,
-      -5.6631286728402924e-14, -9719.979461834091, 13.993029451960226]
+    - [4.205416684633066, -0.005355590254627177, 2.511238250111796e-05, -2.137635320163276e-08,
+      5.9752670131915595e-12, -10161.943368029231, -0.9212844871470729]
+    - [0.9082573996547298, 0.011454099528933412, -4.571746006222714e-06, 8.291934667300837e-10,
+      -5.66316365457203e-14, -9719.970790335326, 13.993141571614126]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: nonlinear, well-depth: 141.400440100105, diameter: 3.746000000000001,
     polarizability: 2.6000000000000014, rotational-relaxation: 13.0, note: GRI-Mech}
@@ -227,12 +233,12 @@ species:
   composition: {C: 1, O: 2}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 988.8860879833867, 5000.0]
+    temperature-ranges: [100.0, 988.874846895476, 5000.0]
     data:
-    - [3.2786139579157667, 0.0027414907869317043, 7.160850310649065e-06, -1.080287685514878e-08,
-      4.14288279908879e-12, -48470.31456638012, 5.979355663789081]
-    - [4.546085505272925, 0.0029191505308481846, -1.1548474402701926e-06, 2.276560890459939e-10,
-      -1.7091195474740168e-14, -48980.355193356234, -1.432689313852118]
+    - [3.278622967759262, 0.002741382373989827, 7.161238132337091e-06, -1.0803389384388666e-08,
+      4.1431045806313505e-12, -48470.314952383545, 5.979323504737395]
+    - [4.546050274062975, 0.002919210558291122, -1.1548821046550818e-06, 2.276642852647346e-10,
+      -1.7091875765043676e-14, -48980.34041889094, -1.4324910236617816]
     note: 'Thermo group additivity estimation: missing(O2d-Cdd) + missing(O2d-Cdd)
       + group(Cdd-OdOd)'
   transport: {model: gas, geometry: linear, well-depth: 244.00106224424113, diameter: 3.763,
@@ -241,12 +247,12 @@ species:
   composition: {H: 3, C: 1, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 895.0128423768832, 5000.0]
+    temperature-ranges: [100.0, 895.0163946403012, 5000.0]
     data:
-    - [3.711747875498063, 0.0019310495477475086, 2.1234224669361647e-05, -3.031581261488382e-08,
-      1.2487821239782904e-11, -4007.4595420199803, 7.291993676284961]
-    - [6.0562988011935595, 0.0030217384679415552, 1.720948400698776e-08, -6.962736851576313e-11,
-      5.182164230170264e-15, -4890.505525515445, -6.3476542841121555]
+    - [3.711740249971209, 0.0019311457977334778, 2.123385699735588e-05, -3.031528812969471e-08,
+      1.2487574647076677e-11, -4007.4592181376324, 7.292020622080347]
+    - [6.056318547324978, 0.0030217036257262145, 1.723010962975875e-08, -6.963233382451129e-11,
+      5.182581927964743e-15, -4890.513428418116, -6.34776466810346]
     note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH) +
       radical(CsJOH)'
   transport: {model: gas, geometry: nonlinear, well-depth: 417.00182525120056, diameter: 3.690000000000001,
@@ -255,12 +261,12 @@ species:
   composition: {H: 3, C: 1, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 916.8834490980655, 5000.0]
+    temperature-ranges: [100.0, 916.8968434206298, 5000.0]
     data:
-    - [4.0013575561328585, -0.004156835987149363, 3.263543261448762e-05, -3.71118105654598e-08,
-      1.3570917933379284e-11, -6.152570493302685, 6.813714035946757]
-    - [4.016223845036489, 0.006268132072155586, -1.5806804808679084e-06, 2.44606571076615e-10,
-      -1.7033720648694282e-14, -449.8054684774207, 4.338796349824254]
+    - [4.0013327502495155, -0.004156526476422401, 3.263426883212575e-05, -3.7110180766619686e-08,
+      1.3570166892492088e-11, -6.151515491093088, 6.8138019013791435]
+    - [4.016294811471149, 0.006268007893365234, -1.5806074006739916e-06, 2.445890523709642e-10,
+      -1.70322515470223e-14, -449.83419135504226, 4.338398992219582]
     note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH) +
       radical(H3COJ)'
   transport: {model: gas, geometry: nonlinear, well-depth: 417.00182525120056, diameter: 3.690000000000001,
@@ -269,12 +275,12 @@ species:
   composition: {H: 4, C: 1, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 952.1389908637451, 5000.0]
+    temperature-ranges: [100.0, 952.1389545704913, 5000.0]
     data:
-    - [3.8949618831293553, -0.0007713534032064971, 2.6475516242260254e-05, -2.9179363149306652e-08,
-      1.0083470134889905e-11, -26335.85476940014, 6.364759206338717]
-    - [3.138078300120791, 0.010354206425018032, -3.569573213259954e-06, 6.2228670380635e-10,
-      -4.2780556797788775e-14, -26551.895613135097, 8.087777938366735]
+    - [3.8949619311009682, -0.0007713539892289695, 2.6475518384892784e-05, -2.917936605714971e-08,
+      1.0083471431111355e-11, -26335.854771452, 6.364759035632583]
+    - [3.138078144441756, 0.010354206693580961, -3.5695733697248403e-06, 6.222867410402885e-10,
+      -4.278055990314069e-14, -26551.895548904657, 8.087778812494083]
     note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH)'
   transport: {model: gas, geometry: nonlinear, well-depth: 481.802091582003, diameter: 3.626000000000001,
     rotational-relaxation: 1.0, note: GRI-Mech}
@@ -282,12 +288,12 @@ species:
   composition: {H: 1, C: 2}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1076.5739030931832, 5000.0]
+    temperature-ranges: [100.0, 1076.5707431623787, 5000.0]
     data:
-    - [3.038528423280286, 0.011544944603038693, -2.1326485954432746e-05, 1.819338534674556e-08,
-      -5.41594365314797e-12, 66398.01413786084, 5.966763865161724]
-    - [4.008476679662765, 0.002068132533447794, 6.051403922076703e-08, -1.1771143178546624e-10,
-      1.292843103778667e-14, 66529.51239223393, 2.796431735903967]
+    - [3.038526076764681, 0.011544971712654409, -2.1326577630156857e-05, 1.8193498854298534e-08,
+      -5.415989423373292e-12, 66398.01423981925, 5.966772314365718]
+    - [4.0084898009954175, 0.0020681108532139827, 6.052628413041129e-08, -1.1771428006220733e-10,
+      1.2928664540905204e-14, 66529.5066627588, 2.796357444487442]
     note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH) + radical(Acetyl)'
   transport: {model: gas, geometry: linear, well-depth: 209.00064369691785, diameter: 4.1000000000000005,
     rotational-relaxation: 2.5, note: GRI-Mech}
@@ -295,12 +301,12 @@ species:
   composition: {H: 2, C: 2}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 888.6182543600265, 5000.0]
+    temperature-ranges: [100.0, 888.6312703495089, 5000.0]
     data:
-    - [3.0357585217151586, 0.007712248787838784, 2.535472846104679e-06, -1.0814091419221027e-08,
-      5.50793884017531e-12, 25852.6438513772, 4.544573545031331]
-    - [5.7620170200918155, 0.002371637509595834, -1.4961216335698123e-07, -2.1908364280616377e-11,
-      2.21719408295192e-15, 25094.4612801627, -9.825927939150352]
+    - [3.035741541159452, 0.007712463869898586, 2.5346473132966697e-06, -1.0812907257939146e-08,
+      5.507378740942841e-12, 25852.644572333335, 4.544633504234925]
+    - [5.762059744831072, 0.002371561933486471, -1.495673463818596e-07, -2.1919166811126934e-11,
+      2.218103671549502e-15, 25094.44423800569, -9.826166661316744]
     note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH)'
   transport: {model: gas, geometry: linear, well-depth: 209.00064369691785, diameter: 4.1000000000000005,
     rotational-relaxation: 2.5, note: GRI-Mech}
@@ -308,12 +314,12 @@ species:
   composition: {H: 1, C: 2, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 936.0672810203184, 5000.0]
+    temperature-ranges: [100.0, 936.0638710543434, 5000.0]
     data:
-    - [3.4564721955019664, 0.01057287065008409, -7.35997930717575e-06, 7.974865857027052e-10,
-      8.644788930195111e-13, 22595.688064401904, 7.094966296818602]
-    - [5.9981069864241885, 0.003144794134936119, -9.578007435439627e-07, 1.5562106735769888e-10,
-      -1.0430827416714007e-14, 21969.463783317686, -5.802371777239033]
+    - [3.4564741766825713, 0.010572846175575629, -7.359888529672018e-06, 7.973614621605504e-10,
+      8.64535565921129e-13, 22595.687980009596, 7.094959264554976]
+    - [5.998100816612723, 0.0031448048531052264, -9.578070191018402e-07, 1.5562256617433557e-10,
+      -1.0430952759847218e-14, 21969.466304795515, -5.802337182407708]
     note: 'Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH)
       + missing(Cdd-CdO2d) + radical(Cds_P)'
   transport: {model: gas, geometry: nonlinear, well-depth: 150.00110650441783, diameter: 2.500000000000001,
@@ -322,12 +328,12 @@ species:
   composition: {H: 3, C: 2}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 931.9858880076591, 5000.0]
+    temperature-ranges: [100.0, 931.9620386849122, 5000.0]
     data:
-    - [3.9066414443391624, -0.00406161805089794, 3.867505561886614e-05, -4.629356294110721e-08,
-      1.7288184850765833e-11, 34797.18098324665, 6.098116827390869]
-    - [5.448161345038558, 0.004983220634586766, -1.088008027091821e-06, 1.7978956968030537e-10,
-      -1.4505633804539655e-14, 33829.69476393835, -4.879180043982607]
+    - [3.9067052224888306, -0.004062407608381454, 3.867799265691756e-05, -4.629762490027485e-08,
+      1.729003139946922e-11, 34797.178267497635, 6.097890545879522]
+    - [5.447966243943666, 0.004983560085949153, -1.0882069947704135e-06, 1.798371274522559e-10,
+      -1.4509613313229812e-14, 33829.77433382413, -4.878086417352228]
     note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH)
       + radical(Cds_P)'
   transport: {model: gas, geometry: nonlinear, well-depth: 209.00064369691785, diameter: 4.1000000000000005,
@@ -336,12 +342,12 @@ species:
   composition: {H: 2, C: 2, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 956.6589663809253, 5000.0]
+    temperature-ranges: [100.0, 956.6689491705725, 5000.0]
     data:
-    - [3.5274937117983933, 0.007083323568383587, 9.178495162982448e-06, -1.6427295974845557e-08,
-      6.7119937845095964e-12, -7123.942950136391, 5.743686833486504]
-    - [5.764843860393455, 0.005965775843435247, -1.984972026524795e-06, 3.527701091332367e-10,
-      -2.5164077388183256e-14, -7928.956600867915, -6.9211732597275475]
+    - [3.5274804055011524, 0.007083486242205215, 9.177900378006544e-06, -1.6426489708137257e-08,
+      6.711635150789706e-12, -7123.942382209249, 5.743734168371629]
+    - [5.764889204717002, 0.005965697671832553, -1.9849265041966017e-06, 3.5275927958549083e-10,
+      -2.5163174396771523e-14, -7928.975322079587, -6.92142788806353]
     note: 'Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH)
       + missing(Cdd-CdO2d)'
   transport: {model: gas, geometry: nonlinear, well-depth: 436.0012277388149, diameter: 3.9700000000000006,
@@ -350,12 +356,12 @@ species:
   composition: {H: 4, C: 2}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 940.4415341496032, 5000.0]
+    temperature-ranges: [100.0, 940.418247087086, 5000.0]
     data:
-    - [3.979761078299263, -0.007575804379415596, 5.5298083380567165e-05, -6.362321213029474e-08,
-      2.3177190400951143e-11, 5077.460147499724, 4.0461684201547214]
-    - [5.202940933280232, 0.007824516477330179, -2.1268877513906106e-06, 3.7970335544514704e-10,
-      -2.946814128701208e-14, 3936.3029880366635, -6.623812180250903]
+    - [3.9798415026745158, -0.007576795695064226, 5.5301749021260425e-05, -6.36282467356439e-08,
+      2.3179461952714415e-11, 5077.456720344708, 4.0458828180531095]
+    - [5.202685599067635, 0.00782495932129625, -2.127146740857326e-06, 3.797651593095124e-10,
+      -2.9473306602423246e-14, 3936.4075648915114, -6.622380040353341]
     note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH)'
   transport: {model: gas, geometry: nonlinear, well-depth: 280.80075319274636, diameter: 3.9710000000000005,
     rotational-relaxation: 1.5, note: GRI-Mech}
@@ -363,12 +369,12 @@ species:
   composition: {H: 5, C: 2}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 900.3133686413051, 5000.0]
+    temperature-ranges: [100.0, 900.3134894489242, 5000.0]
     data:
-    - [3.8218366887126693, -0.0034336137652750723, 5.092576559329648e-05, -6.202121616415652e-08,
-      2.3707360339402987e-11, 13066.01287427912, 7.616431110400184]
-    - [5.156207199872521, 0.009431228225167086, -1.8194614628685796e-06, 2.2119612633683184e-10,
-      -1.4348159485107404e-14, 12064.083237107747, -2.9109776507588903]
+    - [3.821836273781996, -0.0034336085398177577, 5.0925745698192944e-05, -6.202118789954702e-08,
+      2.3707347111588728e-11, 13066.012891898954, 7.61643257724655]
+    - [5.156208306185573, 0.009431226276708927, -1.8194603109290526e-06, 2.2119584928108884e-10,
+      -1.434813619419196e-14, 12064.082793230154, -2.910983837429268]
     note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) +
       radical(CCJ)'
   transport: {model: gas, geometry: nonlinear, well-depth: 252.30104810022812, diameter: 4.3020000000000005,
@@ -377,12 +383,12 @@ species:
   composition: {H: 2, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1130.2428926130467, 5000.0]
+    temperature-ranges: [100.0, 1130.229527376887, 5000.0]
     data:
-    - [4.057636187975462, -0.0007879398698184641, 2.908788069492715e-06, -1.475204287660629e-09,
-      2.128490170160392e-13, -30281.5866521907, -0.31136534685788253]
-    - [2.8432480470655004, 0.002751089366900853, -7.8103367121036e-07, 1.0724414332729549e-10,
-      -5.793963421285384e-15, -29958.611693452458, 5.910433578723651]
+    - [4.0576350324382435, -0.0007879268259766038, 2.908745359555667e-06, -1.4751533432712154e-09,
+      2.128292857644156e-13, -30281.58660142529, -0.31136116480217385]
+    - [2.8432560092133228, 0.0027510764450291783, -7.81026468417208e-07, 1.072424842465603e-10,
+      -5.79382842272479e-15, -29958.615252484073, 5.910388340788128]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: nonlinear, well-depth: 572.4019516813576, diameter: 2.6050000000000004,
     dipole: 1.8440000000000003, rotational-relaxation: 4.0, note: GRI-Mech}
@@ -390,12 +396,12 @@ species:
   composition: {C: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 3381.427070109808, 5000.0]
+    temperature-ranges: [100.0, 3937.4317070531474, 5000.0]
     data:
-    - [2.4999999999985287, 9.628563723021598e-15, -1.4423129357510334e-17, 7.111203555044388e-21,
-      -1.081468248287365e-24, 85474.52470343288, 3.659784206708707]
-    - [2.499999993394482, 7.0272581087493795e-12, -2.7749960501602356e-15, 4.81886544110849e-19,
-      -3.1045794407491553e-23, 85474.52470835333, 3.6597842472867588]
+    - [2.500000000007047, -4.355965157936201e-14, 6.018702929241786e-17, -2.722301540443986e-20,
+      3.793163699805646e-24, 85474.52470343211, 3.6597842066730095]
+    - [2.5000003378922293, -3.234537149837559e-10, 1.1570635152611676e-13, -1.832787034677946e-17,
+      1.0844882370603103e-21, 85474.52442196952, 3.659782093957159]
     note: 'Thermo library: primaryThermoLibrary'
   transport: {model: gas, geometry: atom, well-depth: 71.40020436655509, diameter: 3.2980000000000005,
     note: GRI-Mech}
@@ -403,12 +409,12 @@ species:
   composition: {H: 2, C: 2, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1009.8671367328868, 5000.0]
+    temperature-ranges: [100.0, 1009.8708057502912, 5000.0]
     data:
-    - [3.3040912347897615, 0.012502446003621081, -3.795055354192445e-06, -4.4633009808641336e-09,
-      2.663225471130415e-12, 8782.035416515859, 7.197168970728035]
-    - [6.7124551454507815, 0.005148330500649028, -2.0007834627740915e-06, 3.788190799793496e-10,
-      -2.7409124748516927e-14, 7780.23551660169, -10.831376654084673]
+    - [3.304087973229727, 0.01250248485622879, -3.7951924250664015e-06, -4.463122728730499e-09,
+      2.6631496728579284e-12, 8782.035556651996, 7.197180637326219]
+    - [6.712469069000979, 0.005148306955083985, -2.0007699389212864e-06, 3.78815894942322e-10,
+      -2.740886117401159e-14, 7780.2296193740285, -10.831455133638801]
     note: 'Thermo group additivity estimation: group(O2s-CtH) + group(Ct-CtOs) + group(Ct-CtH)'
   transport: {model: gas, geometry: nonlinear, well-depth: 436.0012277388149, diameter: 3.9700000000000006,
     rotational-relaxation: 2.0, note: GRI-Mech}
@@ -416,12 +422,12 @@ species:
   composition: {H: 3, C: 2, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 914.2195653125194, 5000.0]
+    temperature-ranges: [100.0, 914.2116020861831, 5000.0]
     data:
-    - [3.347148890024995, 0.0012878732026556307, 5.399642419215212e-05, -7.841121904676618e-08,
-      3.240708687065647e-11, -2992.8440212693995, 8.9731019330448]
-    - [11.726154554803275, -0.001473691800042265, 2.907484426602473e-06, -5.970162857550277e-10,
-      3.7029752558219025e-14, -5941.538943574109, -38.44712632255116]
+    - [3.347196840427565, 0.0012872740814258146, 5.399868121989472e-05, -7.841438689681067e-08,
+      3.240855021277469e-11, -2992.8460602521013, 8.972932135895645]
+    - [11.726019036050477, -0.0014734544263003628, 2.9073446308875385e-06, -5.969827568656105e-10,
+      3.702693978288885e-14, -5941.484167993394, -38.44636767007471]
     note: 'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH)
       + group(Cds-CdsHH) + radical(C=COJ)'
   transport: {model: gas, geometry: nonlinear, well-depth: 436.0012277388149, diameter: 3.9700000000000006,
@@ -430,12 +436,12 @@ species:
   composition: {H: 4, C: 2, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 984.2016120728738, 5000.0]
+    temperature-ranges: [100.0, 984.197680603768, 5000.0]
     data:
-    - [3.7007802531138334, 0.0003879420044348043, 3.8692486968828104e-05, -4.5244175226526585e-08,
-      1.588568911984255e-11, -21380.907966251474, 9.13565622207468]
-    - [4.588928731919886, 0.01288931344454544, -4.914985254816196e-06, 9.265000639719394e-10,
-      -6.710044287886815e-14, -22336.02926281222, 0.9008805816430335]
+    - [3.7007899203288224, 0.00038782542085882675, 3.8692905312513264e-05, -4.524473009262779e-08,
+      1.5885930165726808e-11, -21380.908380185487, 9.13562173300882]
+    - [4.588891681956185, 0.012889376676989747, -4.915021813955812e-06, 9.26508715798075e-10,
+      -6.710116145936973e-14, -22336.013760155674, 0.9010890403489865]
     note: 'Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH)'
   transport: {model: gas, geometry: nonlinear, well-depth: 436.0012277388149, diameter: 3.9700000000000006,
     rotational-relaxation: 2.0, note: GRI-Mech}
@@ -443,12 +449,12 @@ species:
   composition: {H: 8, C: 3}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 986.5741824852131, 5000.0]
+    temperature-ranges: [100.0, 986.5783141978117, 5000.0]
     data:
-    - [3.052565931612535, 0.01250994052655728, 3.793862567309607e-05, -5.120220837447088e-08,
-      1.8706492840834734e-11, -14454.176775999556, 10.067246001067637]
-    - [5.91316392026703, 0.021876253744009963, -8.176607701325125e-06, 1.4985452522965277e-09,
-      -1.0599135379428694e-13, -16038.878659602295, -8.865558390351929]
+    - [3.052552781024803, 0.0125100989428809, 3.7938058095217115e-05, -5.120145693587291e-08,
+      1.8706167044773312e-11, -14454.176212770122, 10.067292928454926]
+    - [5.9132148512337706, 0.021876166894657482, -8.176557517977191e-06, 1.4985333815155727e-09,
+      -1.0599036819008721e-13, -16038.899994267074, -8.865844996334646]
     note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH)
       + group(Cs-CsHHH)'
   transport: {model: gas, geometry: nonlinear, well-depth: 266.8010668626943, diameter: 4.982000000000001,
diff --git a/test/rmgpy/test_data/yaml_writer_data/ck2yaml/from_main_test.yaml b/test/rmgpy/test_data/yaml_writer_data/ck2yaml/from_main_test.yaml
index 7edfc6dba0..cc02d4340e 100644
--- a/test/rmgpy/test_data/yaml_writer_data/ck2yaml/from_main_test.yaml
+++ b/test/rmgpy/test_data/yaml_writer_data/ck2yaml/from_main_test.yaml
@@ -1,7 +1,7 @@
 generator: ck2yaml
 input-files: [chem_annotated.inp, tran.dat]
 cantera-version: 3.1.0
-date: Sun, 03 May 2026 13:46:02 -0400
+date: Mon, 11 May 2026 23:59:04 -0400
 
 units: {length: cm, time: s, quantity: mol, activation-energy: 
     kcal/mol}
@@ -105,12 +105,12 @@ species:
   composition: {C: 2, H: 6}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 954.51, 5000.0]
+    temperature-ranges: [100.0, 954.52, 5000.0]
     data:
-    - [3.78034581, -3.24276167e-03, 5.52385408e-05, -6.38587747e-08, 
-        2.28639998e-11, -1.16203414e+04, 5.21029717]
-    - [4.58979531, 0.0141508366, -4.75965798e-06, 8.6030295e-10, 
-        -6.21723882e-14, -1.27217507e+04, -3.61718919]
+    - [3.78032743, -3.24253681e-03, 5.52377174e-05, -6.38576566e-08, 
+        2.28635015e-11, -1.16203406e+04, 5.21036251]
+    - [4.58985736, 0.0141507296, -4.75959561e-06, 8.60288105e-10, 
+        -6.21711501e-14, -1.27217763e+04, -3.61753754]
     note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH)'
   transport:
     model: gas
@@ -124,12 +124,12 @@ species:
   composition: {O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 3381.43, 5000.0]
+    temperature-ranges: [100.0, 3937.43, 5000.0]
     data:
-    - [2.5, 9.62856372e-15, -1.44231294e-17, 7.11120356e-21, 
-        -1.08146825e-24, 2.92302441e+04, 5.12616427]
-    - [2.49999999, 7.02725811e-12, -2.77499605e-15, 4.81886544e-19, 
-        -3.10457944e-23, 2.92302441e+04, 5.12616431]
+    - [2.5, -4.35596516e-14, 6.01870293e-17, -2.72230154e-20, 
+        3.7931637e-24, 2.92302441e+04, 5.12616427]
+    - [2.50000034, -3.23453715e-10, 1.15706352e-13, -1.83278703e-17, 
+        1.08448824e-21, 2.92302438e+04, 5.12616216]
     note: 'Thermo library: primaryThermoLibrary'
   transport:
     model: gas
@@ -144,10 +144,10 @@ species:
     model: NASA7
     temperature-ranges: [100.0, 1959.07, 5000.0]
     data:
-    - [3.43536403, 2.12711089e-04, -2.78626711e-07, 3.40268475e-10, 
-        -7.76035238e-14, -1031.35984, -3.908417]
-    - [2.78817469, 5.87629433e-04, 1.59015805e-07, -5.52749841e-11, 
-        4.34318867e-15, -596.149496, 0.112680145]
+    - [3.43536395, 2.12711816e-04, -2.78628359e-07, 3.40269768e-10, 
+        -7.76038439e-14, -1031.35983, -3.90841667]
+    - [2.78818343, 5.87618075e-04, 1.59021122e-07, -5.52760511e-11, 
+        4.34326644e-15, -596.154654, 0.112628324]
     note: 'Thermo library: primaryThermoLibrary'
   transport:
     model: gas
@@ -162,12 +162,12 @@ species:
   composition: {H: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 3381.43, 5000.0]
+    temperature-ranges: [100.0, 3937.43, 5000.0]
     data:
-    - [2.5, 9.62856372e-15, -1.44231294e-17, 7.11120356e-21, 
-        -1.08146825e-24, 2.54742178e+04, -0.444972896]
-    - [2.49999999, 7.02725811e-12, -2.77499605e-15, 4.81886544e-19, 
-        -3.10457944e-23, 2.54742178e+04, -0.444972856]
+    - [2.5, -4.35596516e-14, 6.01870293e-17, -2.72230154e-20, 
+        3.7931637e-24, 2.54742178e+04, -0.444972896]
+    - [2.50000034, -3.23453715e-10, 1.15706352e-13, -1.83278703e-17, 
+        1.08448824e-21, 2.54742175e+04, -0.444975009]
     note: 'Thermo library: primaryThermoLibrary'
   transport:
     model: gas
@@ -182,10 +182,10 @@ species:
     model: NASA7
     temperature-ranges: [100.0, 1145.75, 5000.0]
     data:
-    - [3.51456803, 2.92774947e-05, -5.3216379e-07, 1.01949078e-09, 
-        -3.85945369e-13, 3414.2542, 2.10434888]
-    - [3.07193989, 6.0401556e-04, -1.39782168e-08, -2.13446271e-11, 
-        2.48065798e-15, 3579.38673, 4.57799962]
+    - [3.51456804, 2.92774056e-05, -5.321635e-07, 1.01949044e-09, 
+        -3.85945238e-13, 3414.2542, 2.10434885]
+    - [3.07193983, 6.04015655e-04, -1.39782691e-08, -2.13446151e-11, 
+        2.480657e-15, 3579.38675, 4.57799995]
     note: 'Thermo library: primaryThermoLibrary'
   transport:
     model: gas
@@ -198,12 +198,12 @@ species:
   composition: {H: 1, O: 2}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 932.15, 5000.0]
+    temperature-ranges: [100.0, 932.16, 5000.0]
     data:
-    - [4.04594657, -1.73466881e-03, 1.037673e-05, -1.02203604e-08, 
-        3.34913497e-12, -986.754317, 4.63580691]
-    - [3.21023337, 3.67942896e-03, -1.27702102e-06, 2.18046526e-10, 
-        -1.46338995e-14, -910.366376, 8.18294795]
+    - [4.04594317, -1.7346267e-03, 1.03765734e-05, -1.02201437e-08, 
+        3.34903651e-12, -986.754172, 4.63581899]
+    - [3.21024379, 3.67941084e-03, -1.2770104e-06, 2.18043988e-10, 
+        -1.46336871e-14, -910.370624, 8.18288956]
     note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH)
       + radical(HOOJ)'
   transport:
@@ -218,12 +218,12 @@ species:
   composition: {O: 2}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1074.55, 5000.0]
+    temperature-ranges: [100.0, 1074.56, 5000.0]
     data:
-    - [3.53732305, -1.21572367e-03, 5.31622691e-06, -4.89449456e-09, 
-        1.45847479e-12, -1038.58852, 4.68367959]
-    - [3.15381735, 1.67804942e-03, -7.69977463e-07, 1.51276213e-10, 
-        -1.0878303e-14, -1040.81578, 6.16757787]
+    - [3.53732171, -1.21570819e-03, 5.31617448e-06, -4.89442954e-09, 
+        1.45844853e-12, -1038.58846, 4.68368441]
+    - [3.15382478, 1.67803713e-03, -7.69970521e-07, 1.51274598e-10, 
+        -1.08781705e-14, -1040.81902, 6.1675358]
     note: 'Thermo library: primaryThermoLibrary'
   transport:
     model: gas
@@ -240,10 +240,10 @@ species:
     model: NASA7
     temperature-ranges: [100.0, 908.86, 5000.0]
     data:
-    - [3.73136628, 3.35060601e-03, 9.35072049e-06, -1.521051e-08, 
-        6.41610704e-12, -1.77211712e+04, 5.45907911]
-    - [5.41576498, 2.61012017e-03, -4.39914899e-07, 4.91142548e-11, 
-        -3.35234764e-15, -1.83029434e+04, -4.02235808]
+    - [3.73137614, 3.35048251e-03, 9.35118753e-06, -1.52111685e-08, 
+        6.4164127e-12, -1.77211716e+04, 5.45904423]
+    - [5.41573779, 2.6101679e-03, -4.39943044e-07, 4.9121012e-11, 
+        -3.35291495e-15, -1.83029324e+04, -4.02220593]
     note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH)'
   transport:
     model: gas
@@ -259,10 +259,10 @@ species:
     model: NASA7
     temperature-ranges: [100.0, 926.5, 5000.0]
     data:
-    - [4.1148838, -3.61056223e-04, -6.34738425e-06, 1.05888309e-08, 
-        -4.57059264e-12, 7.50838554e+04, 1.61269483]
-    - [2.33973158, 1.75858227e-03, -8.02917064e-07, 1.40457491e-10, 
-        -8.47497084e-15, 7.56507515e+04, 11.3254514]
+    - [4.11488417, -3.61060826e-04, -6.34736706e-06, 1.0588807e-08, 
+        -4.57058172e-12, 7.50838553e+04, 1.61269351]
+    - [2.33973048, 1.7585842e-03, -8.02918198e-07, 1.40457762e-10, 
+        -8.47499355e-15, 7.56507519e+04, 11.3254576]
     note: 'Thermo library: primaryThermoLibrary + radical(Cs_P)'
   transport:
     model: gas
@@ -275,12 +275,12 @@ species:
   composition: {C: 1, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1571.63, 5000.0]
+    temperature-ranges: [100.0, 1571.64, 5000.0]
     data:
-    - [3.56838018, -8.52127575e-04, 2.48918313e-06, -1.56331527e-09, 
-        3.13596741e-13, -1.42842549e+04, 3.57912103]
-    - [2.91305833, 1.64659035e-03, -6.88621132e-07, 1.21038705e-10, 
-        -7.84028344e-15, -1.41808802e+04, 6.71050618]
+    - [3.56838005, -8.52126267e-04, 2.4891797e-06, -1.56331209e-09, 
+        3.13595799e-13, -1.42842549e+04, 3.57912154]
+    - [2.91306263, 1.64658422e-03, -6.88618036e-07, 1.21038044e-10, 
+        -7.84023278e-15, -1.41808824e+04, 6.71048116]
     note: 'Thermo library: primaryThermoLibrary'
   transport:
     model: gas
@@ -295,12 +295,12 @@ species:
   composition: {C: 1, H: 2}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1104.62, 5000.0]
+    temperature-ranges: [100.0, 1104.63, 5000.0]
     data:
-    - [4.01192384, -1.54978395e-04, 3.26297741e-06, -2.40421749e-09, 
-        5.69496542e-13, 4.58676802e+04, 0.533200629]
-    - [3.14983372, 2.96674285e-03, -9.76055999e-07, 1.54115317e-10, 
-        -9.50338433e-15, 4.60581391e+04, 4.77807749]
+    - [4.01192382, -1.54978156e-04, 3.26297676e-06, -2.40421685e-09, 
+        5.69496337e-13, 4.58676802e+04, 0.53320072]
+    - [3.14983361, 2.96674306e-03, -9.76056125e-07, 1.54115348e-10, 
+        -9.50338696e-15, 4.60581391e+04, 4.77807811]
     note: 'Thermo library: primaryThermoLibrary'
   transport:
     model: gas
@@ -315,10 +315,10 @@ species:
     model: NASA7
     temperature-ranges: [100.0, 1565.71, 5000.0]
     data:
-    - [4.35602339, -3.47090244e-03, 1.25665002e-05, -9.99496788e-09, 
-        2.27891028e-12, 3995.77038, 2.75111522]
-    - [4.61855219, 5.04472757e-03, -4.39249038e-06, 9.73300021e-10, 
-        -7.07449732e-14, 2787.56573, -2.22892654]
+    - [4.3560244, -3.47091221e-03, 1.25665259e-05, -9.99499181e-09, 
+        2.27891737e-12, 3995.77033, 2.75111143]
+    - [4.61852076, 5.04477249e-03, -4.39251309e-06, 9.73304874e-10, 
+        -7.07453455e-14, 2787.58225, -2.2287435]
     note: 'Thermo group additivity estimation: group(Cds-OdHH) + radical(HCdsJO)'
   transport:
     model: gas
@@ -331,12 +331,12 @@ species:
   composition: {C: 1, H: 2}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1442.35, 5000.0]
+    temperature-ranges: [100.0, 1442.36, 5000.0]
     data:
-    - [4.10264426, -1.44068935e-03, 5.45070452e-06, -3.58003554e-09, 
-        7.56197573e-13, 5.04005785e+04, -0.411767745]
-    - [2.62646195, 3.94764706e-03, -1.4992506e-06, 2.5454117e-10, 
-        -1.62957407e-14, 5.06917593e+04, 6.78386057]
+    - [4.10264368, -1.44068351e-03, 5.45068829e-06, -3.58001947e-09, 
+        7.56192481e-13, 5.04005785e+04, -0.411765588]
+    - [2.62647403, 3.94762922e-03, -1.49924134e-06, 2.5453915e-10, 
+        -1.62955832e-14, 5.06917532e+04, 6.7837907]
     note: 'Thermo library: primaryThermoLibrary'
   transport:
     model: gas
@@ -349,12 +349,12 @@ species:
   composition: {C: 1, H: 3}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1337.62, 5000.0]
+    temperature-ranges: [100.0, 1337.63, 5000.0]
     data:
-    - [3.91546855, 1.84153347e-03, 3.48744614e-06, -3.327506e-09, 
-        8.4996697e-13, 1.62856393e+04, 0.35173804]
-    - [3.54144382, 4.76788914e-03, -1.8214953e-06, 3.28879039e-10, 
-        -2.22547534e-14, 1.62239645e+04, 1.66042831]
+    - [3.91546763, 1.84154304e-03, 3.48741815e-06, -3.32747665e-09, 
+        8.49957077e-13, 1.62856394e+04, 0.351741423]
+    - [3.54145722, 4.76786874e-03, -1.82148447e-06, 3.28876633e-10, 
+        -2.22545631e-14, 1.6223958e+04, 1.66035119]
     note: 'Thermo library: primaryThermoLibrary + radical(CH3)'
   transport:
     model: gas
@@ -369,10 +369,10 @@ species:
     model: NASA7
     temperature-ranges: [100.0, 1402.28, 5000.0]
     data:
-    - [4.32289669, -5.06327946e-03, 2.15155802e-05, -1.76521656e-08, 
-        4.31815827e-12, -1.42789565e+04, 2.39242264]
-    - [3.17993633, 9.55601269e-03, -6.27302845e-06, 1.33554819e-09, 
-        -9.68412621e-14, -1.50752191e+04, 4.3108517]
+    - [4.32289375, -5.06324948e-03, 2.15154952e-05, -1.76520796e-08, 
+        4.31813038e-12, -1.42789564e+04, 2.39243355]
+    - [3.1799899, 9.55593266e-03, -6.27298655e-06, 1.33553899e-09, 
+        -9.68405406e-14, -1.50752458e+04, 4.31054242]
     note: 'Thermo group additivity estimation: group(Cds-OdHH)'
   transport:
     model: gas
@@ -388,10 +388,10 @@ species:
     model: NASA7
     temperature-ranges: [100.0, 1084.12, 5000.0]
     data:
-    - [4.20541325, -5.3555507e-03, 2.51122494e-05, -2.13761892e-08, 
-        5.97520127e-12, -1.01619432e+04, -0.92127211]
-    - [0.908277192, 0.0114540669, -4.57172762e-06, 8.29189195e-10, 
-        -5.66312867e-14, -9719.97946, 13.9930295]
+    - [4.20541668, -5.35559025e-03, 2.51123825e-05, -2.13763532e-08, 
+        5.97526701e-12, -1.01619434e+04, -0.921284487]
+    - [0.9082574, 0.0114540995, -4.57174601e-06, 8.29193467e-10, 
+        -5.66316365e-14, -9719.97079, 13.9931416]
     note: 'Thermo library: primaryThermoLibrary'
   transport:
     model: gas
@@ -406,12 +406,12 @@ species:
   composition: {C: 1, O: 2}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 988.89, 5000.0]
+    temperature-ranges: [100.0, 988.87, 5000.0]
     data:
-    - [3.27861396, 2.74149079e-03, 7.16085031e-06, -1.08028769e-08, 
-        4.1428828e-12, -4.84703146e+04, 5.97935566]
-    - [4.54608551, 2.91915053e-03, -1.15484744e-06, 2.27656089e-10, 
-        -1.70911955e-14, -4.89803552e+04, -1.43268931]
+    - [3.27862297, 2.74138237e-03, 7.16123813e-06, -1.08033894e-08, 
+        4.14310458e-12, -4.8470315e+04, 5.9793235]
+    - [4.54605027, 2.91921056e-03, -1.1548821e-06, 2.27664285e-10, 
+        -1.70918758e-14, -4.89803404e+04, -1.43249102]
     note: 'Thermo group additivity estimation: missing(O2d-Cdd) + missing(O2d-Cdd)
       + group(Cdd-OdOd)'
   transport:
@@ -427,12 +427,12 @@ species:
   composition: {C: 1, H: 3, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 895.01, 5000.0]
+    temperature-ranges: [100.0, 895.02, 5000.0]
     data:
-    - [3.71174788, 1.93104955e-03, 2.12342247e-05, -3.03158126e-08, 
-        1.24878212e-11, -4007.45954, 7.29199368]
-    - [6.0562988, 3.02173847e-03, 1.7209484e-08, -6.96273685e-11, 
-        5.18216423e-15, -4890.50553, -6.34765428]
+    - [3.71174025, 1.9311458e-03, 2.1233857e-05, -3.03152881e-08, 
+        1.24875746e-11, -4007.45922, 7.29202062]
+    - [6.05631855, 3.02170363e-03, 1.72301096e-08, -6.96323338e-11, 
+        5.18258193e-15, -4890.51343, -6.34776467]
     note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH)
       + radical(CsJOH)'
   transport:
@@ -448,12 +448,12 @@ species:
   composition: {C: 1, H: 3, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 916.88, 5000.0]
+    temperature-ranges: [100.0, 916.9, 5000.0]
     data:
-    - [4.00135756, -4.15683599e-03, 3.26354326e-05, -3.71118106e-08, 
-        1.35709179e-11, -6.15257049, 6.81371404]
-    - [4.01622385, 6.26813207e-03, -1.58068048e-06, 2.44606571e-10, 
-        -1.70337206e-14, -449.805468, 4.33879635]
+    - [4.00133275, -4.15652648e-03, 3.26342688e-05, -3.71101808e-08, 
+        1.35701669e-11, -6.15151549, 6.8138019]
+    - [4.01629481, 6.26800789e-03, -1.5806074e-06, 2.44589052e-10, 
+        -1.70322515e-14, -449.834191, 4.33839899]
     note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH)
       + radical(H3COJ)'
   transport:
@@ -471,10 +471,10 @@ species:
     model: NASA7
     temperature-ranges: [100.0, 952.14, 5000.0]
     data:
-    - [3.89496188, -7.71353403e-04, 2.64755162e-05, -2.91793631e-08, 
-        1.00834701e-11, -2.63358548e+04, 6.36475921]
-    - [3.1380783, 0.0103542064, -3.56957321e-06, 6.22286704e-10, 
-        -4.27805568e-14, -2.65518956e+04, 8.08777794]
+    - [3.89496193, -7.71353989e-04, 2.64755184e-05, -2.91793661e-08, 
+        1.00834714e-11, -2.63358548e+04, 6.36475904]
+    - [3.13807814, 0.0103542067, -3.56957337e-06, 6.22286741e-10, 
+        -4.27805599e-14, -2.65518955e+04, 8.08777881]
     note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH)'
   transport:
     model: gas
@@ -490,10 +490,10 @@ species:
     model: NASA7
     temperature-ranges: [100.0, 1076.57, 5000.0]
     data:
-    - [3.03852842, 0.0115449446, -2.1326486e-05, 1.81933853e-08, 
-        -5.41594365e-12, 6.63980141e+04, 5.96676387]
-    - [4.00847668, 2.06813253e-03, 6.05140392e-08, -1.17711432e-10, 
-        1.2928431e-14, 6.65295124e+04, 2.79643174]
+    - [3.03852608, 0.0115449717, -2.13265776e-05, 1.81934989e-08, 
+        -5.41598942e-12, 6.63980142e+04, 5.96677231]
+    - [4.0084898, 2.06811085e-03, 6.05262841e-08, -1.1771428e-10, 
+        1.29286645e-14, 6.65295067e+04, 2.79635744]
     note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH)
       + radical(Acetyl)'
   transport:
@@ -508,12 +508,12 @@ species:
   composition: {C: 2, H: 2}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 888.62, 5000.0]
+    temperature-ranges: [100.0, 888.63, 5000.0]
     data:
-    - [3.03575852, 7.71224879e-03, 2.53547285e-06, -1.08140914e-08, 
-        5.50793884e-12, 2.58526439e+04, 4.54457355]
-    - [5.76201702, 2.37163751e-03, -1.49612163e-07, -2.19083643e-11, 
-        2.21719408e-15, 2.50944613e+04, -9.82592794]
+    - [3.03574154, 7.71246387e-03, 2.53464731e-06, -1.08129073e-08, 
+        5.50737874e-12, 2.58526446e+04, 4.5446335]
+    - [5.76205974, 2.37156193e-03, -1.49567346e-07, -2.19191668e-11, 
+        2.21810367e-15, 2.50944442e+04, -9.82616666]
     note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH)'
   transport:
     model: gas
@@ -527,12 +527,12 @@ species:
   composition: {C: 2, H: 1, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 936.07, 5000.0]
+    temperature-ranges: [100.0, 936.06, 5000.0]
     data:
-    - [3.4564722, 0.0105728707, -7.35997931e-06, 7.97486586e-10, 
-        8.64478893e-13, 2.25956881e+04, 7.0949663]
-    - [5.99810699, 3.14479413e-03, -9.57800744e-07, 1.55621067e-10, 
-        -1.04308274e-14, 2.19694638e+04, -5.80237178]
+    - [3.45647418, 0.0105728462, -7.35988853e-06, 7.97361462e-10, 
+        8.64535566e-13, 2.2595688e+04, 7.09495926]
+    - [5.99810082, 3.14480485e-03, -9.57807019e-07, 1.55622566e-10, 
+        -1.04309528e-14, 2.19694663e+04, -5.80233718]
     note: 'Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH)
       + missing(Cdd-CdO2d) + radical(Cds_P)'
   transport:
@@ -547,12 +547,12 @@ species:
   composition: {C: 2, H: 3}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 931.99, 5000.0]
+    temperature-ranges: [100.0, 931.96, 5000.0]
     data:
-    - [3.90664144, -4.06161805e-03, 3.86750556e-05, -4.62935629e-08, 
-        1.72881849e-11, 3.4797181e+04, 6.09811683]
-    - [5.44816135, 4.98322063e-03, -1.08800803e-06, 1.7978957e-10, 
-        -1.45056338e-14, 3.38296948e+04, -4.87918004]
+    - [3.90670522, -4.06240761e-03, 3.86779927e-05, -4.62976249e-08, 
+        1.72900314e-11, 3.47971783e+04, 6.09789055]
+    - [5.44796624, 4.98356009e-03, -1.08820699e-06, 1.79837127e-10, 
+        -1.45096133e-14, 3.38297743e+04, -4.87808642]
     note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH)
       + radical(Cds_P)'
   transport:
@@ -567,12 +567,12 @@ species:
   composition: {C: 2, H: 2, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 956.66, 5000.0]
+    temperature-ranges: [100.0, 956.67, 5000.0]
     data:
-    - [3.52749371, 7.08332357e-03, 9.17849516e-06, -1.6427296e-08, 
-        6.71199378e-12, -7123.94295, 5.74368683]
-    - [5.76484386, 5.96577584e-03, -1.98497203e-06, 3.52770109e-10, 
-        -2.51640774e-14, -7928.9566, -6.92117326]
+    - [3.52748041, 7.08348624e-03, 9.17790038e-06, -1.64264897e-08, 
+        6.71163515e-12, -7123.94238, 5.74373417]
+    - [5.7648892, 5.96569767e-03, -1.9849265e-06, 3.5275928e-10, 
+        -2.51631744e-14, -7928.97532, -6.92142789]
     note: 'Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH)
       + missing(Cdd-CdO2d)'
   transport:
@@ -587,12 +587,12 @@ species:
   composition: {C: 2, H: 4}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 940.44, 5000.0]
+    temperature-ranges: [100.0, 940.42, 5000.0]
     data:
-    - [3.97976108, -7.57580438e-03, 5.52980834e-05, -6.36232121e-08, 
-        2.31771904e-11, 5077.46015, 4.04616842]
-    - [5.20294093, 7.82451648e-03, -2.12688775e-06, 3.79703355e-10, 
-        -2.94681413e-14, 3936.30299, -6.62381218]
+    - [3.9798415, -7.5767957e-03, 5.5301749e-05, -6.36282467e-08, 
+        2.3179462e-11, 5077.45672, 4.04588282]
+    - [5.2026856, 7.82495932e-03, -2.12714674e-06, 3.79765159e-10, 
+        -2.94733066e-14, 3936.40756, -6.62238004]
     note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH)'
   transport:
     model: gas
@@ -608,10 +608,10 @@ species:
     model: NASA7
     temperature-ranges: [100.0, 900.31, 5000.0]
     data:
-    - [3.82183669, -3.43361377e-03, 5.09257656e-05, -6.20212162e-08, 
-        2.37073603e-11, 1.30660129e+04, 7.61643111]
-    - [5.1562072, 9.43122823e-03, -1.81946146e-06, 2.21196126e-10, 
-        -1.43481595e-14, 1.20640832e+04, -2.91097765]
+    - [3.82183627, -3.43360854e-03, 5.09257457e-05, -6.20211879e-08, 
+        2.37073471e-11, 1.30660129e+04, 7.61643258]
+    - [5.15620831, 9.43122628e-03, -1.81946031e-06, 2.21195849e-10, 
+        -1.43481362e-14, 1.20640828e+04, -2.91098384]
     note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH)
       + radical(CCJ)'
   transport:
@@ -626,12 +626,12 @@ species:
   composition: {H: 2, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 1130.24, 5000.0]
+    temperature-ranges: [100.0, 1130.23, 5000.0]
     data:
-    - [4.05763619, -7.8793987e-04, 2.90878807e-06, -1.47520429e-09, 
-        2.12849017e-13, -3.02815867e+04, -0.311365347]
-    - [2.84324805, 2.75108937e-03, -7.81033671e-07, 1.07244143e-10, 
-        -5.79396342e-15, -2.99586117e+04, 5.91043358]
+    - [4.05763503, -7.87926826e-04, 2.90874536e-06, -1.47515334e-09, 
+        2.12829286e-13, -3.02815866e+04, -0.311361165]
+    - [2.84325601, 2.75107645e-03, -7.81026468e-07, 1.07242484e-10, 
+        -5.79382842e-15, -2.99586153e+04, 5.91038834]
     note: 'Thermo library: primaryThermoLibrary'
   transport:
     model: gas
@@ -646,12 +646,12 @@ species:
   composition: {C: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 3381.43, 5000.0]
+    temperature-ranges: [100.0, 3937.43, 5000.0]
     data:
-    - [2.5, 9.62856372e-15, -1.44231294e-17, 7.11120356e-21, 
-        -1.08146825e-24, 8.54745247e+04, 3.65978421]
-    - [2.49999999, 7.02725811e-12, -2.77499605e-15, 4.81886544e-19, 
-        -3.10457944e-23, 8.54745247e+04, 3.65978425]
+    - [2.5, -4.35596516e-14, 6.01870293e-17, -2.72230154e-20, 
+        3.7931637e-24, 8.54745247e+04, 3.65978421]
+    - [2.50000034, -3.23453715e-10, 1.15706352e-13, -1.83278703e-17, 
+        1.08448824e-21, 8.54745244e+04, 3.65978209]
     note: 'Thermo library: primaryThermoLibrary'
   transport:
     model: gas
@@ -666,10 +666,10 @@ species:
     model: NASA7
     temperature-ranges: [100.0, 1009.87, 5000.0]
     data:
-    - [3.30409123, 0.012502446, -3.79505535e-06, -4.46330098e-09, 
-        2.66322547e-12, 8782.03542, 7.19716897]
-    - [6.71245515, 5.1483305e-03, -2.00078346e-06, 3.7881908e-10, 
-        -2.74091247e-14, 7780.23552, -10.8313767]
+    - [3.30408797, 0.0125024849, -3.79519243e-06, -4.46312273e-09, 
+        2.66314967e-12, 8782.03556, 7.19718064]
+    - [6.71246907, 5.14830696e-03, -2.00076994e-06, 3.78815895e-10, 
+        -2.74088612e-14, 7780.22962, -10.8314551]
     note: 'Thermo group additivity estimation: group(O2s-CtH) + group(Ct-CtOs)
       + group(Ct-CtH)'
   transport:
@@ -684,12 +684,12 @@ species:
   composition: {C: 2, H: 3, O: 1}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 914.22, 5000.0]
+    temperature-ranges: [100.0, 914.21, 5000.0]
     data:
-    - [3.34714889, 1.2878732e-03, 5.39964242e-05, -7.8411219e-08, 
-        3.24070869e-11, -2992.84402, 8.97310193]
-    - [11.7261546, -1.4736918e-03, 2.90748443e-06, -5.97016286e-10, 
-        3.70297526e-14, -5941.53894, -38.4471263]
+    - [3.34719684, 1.28727408e-03, 5.39986812e-05, -7.84143869e-08, 
+        3.24085502e-11, -2992.84606, 8.97293214]
+    - [11.726019, -1.47345443e-03, 2.90734463e-06, -5.96982757e-10, 
+        3.70269398e-14, -5941.48417, -38.4463677]
     note: 'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH)
       + group(Cds-CdsHH) + radical(C=COJ)'
   transport:
@@ -706,10 +706,10 @@ species:
     model: NASA7
     temperature-ranges: [100.0, 984.2, 5000.0]
     data:
-    - [3.70078025, 3.87942004e-04, 3.8692487e-05, -4.52441752e-08, 
-        1.58856891e-11, -2.1380908e+04, 9.13565622]
-    - [4.58892873, 0.0128893134, -4.91498525e-06, 9.26500064e-10, 
-        -6.71004429e-14, -2.23360293e+04, 0.900880582]
+    - [3.70078992, 3.87825421e-04, 3.86929053e-05, -4.52447301e-08, 
+        1.58859302e-11, -2.13809084e+04, 9.13562173]
+    - [4.58889168, 0.0128893767, -4.91502181e-06, 9.26508716e-10, 
+        -6.71011615e-14, -2.23360138e+04, 0.90108904]
     note: 'Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) +
       group(Cds-OdCsH)'
   transport:
@@ -724,12 +724,12 @@ species:
   composition: {C: 3, H: 8}
   thermo:
     model: NASA7
-    temperature-ranges: [100.0, 986.57, 5000.0]
+    temperature-ranges: [100.0, 986.58, 5000.0]
     data:
-    - [3.05256593, 0.0125099405, 3.79386257e-05, -5.12022084e-08, 
-        1.87064928e-11, -1.44541768e+04, 10.067246]
-    - [5.91316392, 0.0218762537, -8.1766077e-06, 1.49854525e-09, 
-        -1.05991354e-13, -1.60388787e+04, -8.86555839]
+    - [3.05255278, 0.0125100989, 3.79380581e-05, -5.12014569e-08, 
+        1.8706167e-11, -1.44541762e+04, 10.0672929]
+    - [5.91321485, 0.0218761669, -8.17655752e-06, 1.49853338e-09, 
+        -1.05990368e-13, -1.60389e+04, -8.865845]
     note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH)
       + group(Cs-CsHHH)'
   transport:
@@ -1777,7 +1777,7 @@ reactions:
 - equation: O(2) + O(2) + M <=> O2(7) + M  # Reaction 173
   type: three-body
   rate-constant: {A: 1.2e+17, b: -1.0, Ea: 0.0}
-  efficiencies: {CO2(17): 3.6, ethane(1): 3.0, CH4(16): 2.0, H2O(28): 
+  efficiencies: {CO2(17): 3.6, CH4(16): 2.0, ethane(1): 3.0, H2O(28): 
       15.4, H2(3): 2.4, Ar: 0.83}
   note: |
     Reaction index: Chemkin #173; RMG #170

From 58c8673db9d76fc3a6bbeec01c53a724ce1eaf3f Mon Sep 17 00:00:00 2001
From: Richard West <r.west@northeastern.edu>
Date: Wed, 13 May 2026 09:18:06 -0400
Subject: [PATCH 12/15] remove committed golden YAML files; gitignore
 from_main_test.yaml

These files are generated on the fly by running the mainTest functional test.
Committing them bakes in machine-specific paths and database-version-dependent
thermo coefficients that drift over time. The comparison test already skips
gracefully when the files are absent, so CI is unaffected.

Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
---
 .../test_data/yaml_writer_data/.gitignore     |    1 +
 .../cantera1/from_main_test.yaml              | 1324 ----------
 .../cantera2/from_main_test.yaml              | 1255 ----------
 .../ck2yaml/from_main_test.yaml               | 2151 -----------------
 4 files changed, 1 insertion(+), 4730 deletions(-)
 create mode 100644 test/rmgpy/test_data/yaml_writer_data/.gitignore
 delete mode 100644 test/rmgpy/test_data/yaml_writer_data/cantera1/from_main_test.yaml
 delete mode 100644 test/rmgpy/test_data/yaml_writer_data/cantera2/from_main_test.yaml
 delete mode 100644 test/rmgpy/test_data/yaml_writer_data/ck2yaml/from_main_test.yaml

diff --git a/test/rmgpy/test_data/yaml_writer_data/.gitignore b/test/rmgpy/test_data/yaml_writer_data/.gitignore
new file mode 100644
index 0000000000..7acff224a2
--- /dev/null
+++ b/test/rmgpy/test_data/yaml_writer_data/.gitignore
@@ -0,0 +1 @@
+from_main_test.yaml
diff --git a/test/rmgpy/test_data/yaml_writer_data/cantera1/from_main_test.yaml b/test/rmgpy/test_data/yaml_writer_data/cantera1/from_main_test.yaml
deleted file mode 100644
index a77715a598..0000000000
--- a/test/rmgpy/test_data/yaml_writer_data/cantera1/from_main_test.yaml
+++ /dev/null
@@ -1,1324 +0,0 @@
-generator: "RMG-Py CanteraWriter1 at /Users/daniellelucey/RMG-Py/rmgpy/yaml_cantera1.py (git commit: 063b6b0)"
-date: Mon, 11 May 2026 23:59:04
-
-units: {length: m, time: s, quantity: kmol, activation-energy: J/kmol}
-
-
-phases:
-- name: gas
-  thermo: ideal-gas
-  elements: [H, C, O, N, Ne, Ar, He, Si, S, F, Cl, Br, I, D, T, CI, OI, X]
-  species: [N2, Ar, He, Ne, ethane(1), O(2), H2(3), H(4), OH(5), HO2(6), O2(7), H2O2(8), CH(9), CO(10), CH2(11), HCO(12), CH2(S)(13), CH3(14), CH2O(15), CH4(16), CO2(17), CH2OH(18), CH3O(19), CH3OH(20), C2H(21), C2H2(22), HCCO(23), C2H3(24), CH2CO(25), C2H4(26), C2H5(27), H2O(28), C(29), HCCOH(30), CH2CHO(31), CH3CHO(32), C3H8(33)]
-  kinetics: gas
-  transport: mixture-averaged
-  state: {T: 300.0, P: 1 atm}
-
-elements:
-- symbol: D
-  atomic-weight: 2.014102
-- symbol: T
-  atomic-weight: 3.016049
-- symbol: CI
-  atomic-weight: 13.003354
-- symbol: OI
-  atomic-weight: 17.999159
-- symbol: X
-  atomic-weight: 195.083
-
-species:
-- name: ethane(1)
-  composition: {C: 2.0, H: 6.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 954.5165316630638, 5000.0]
-    data:
-    - [3.7803274333291164, -0.003242536810039668, 5.523771743952032e-05, -6.385765657832756e-08,
-      2.286350154835937e-11, -11620.34056878642, 5.2103625138745535]
-    - [4.589857356655155, 0.01415072957994417, -4.759595608783751e-06, 8.602881051327119e-10,
-      -6.21711500823632e-14, -12721.776270468992, -3.617537540469888]
-    note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH)'
-  transport: {model: gas, geometry: nonlinear, diameter: 4.3020000000000005, well-depth: 252.30104810022812,
-    rotational-relaxation: 1.5, note: GRI-Mech}
-- name: O(2)
-  composition: {O: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 3937.4317070531474, 5000.0]
-    data:
-    - [2.500000000007047, -4.355965157936201e-14, 6.018702929241786e-17, -2.722301540443986e-20,
-      3.793163699805646e-24, 29230.24412855015, 5.126164272659162]
-    - [2.5000003378922293, -3.234537149837559e-10, 1.1570635152611676e-13, -1.832787034677946e-17,
-      1.0844882370603103e-21, 29230.243847087564, 5.126162159943312]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: atom, diameter: 2.7500000000000004, well-depth: 80.00026940977129,
-    note: GRI-Mech}
-- name: H2(3)
-  composition: {H: 2.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1959.0704060489752, 5000.0]
-    data:
-    - [3.4353639487680128, 0.0002127118156028557, -2.7862835897145624e-07, 3.402697677898988e-10,
-      -7.760384389606823e-14, -1031.3598307378923, -3.9084166738022317]
-    - [2.788183431931728, 0.0005876180754751174, 1.5902112168376917e-07, -5.527605114100645e-11,
-      4.343266442811977e-15, -596.1546540947348, 0.11262832427188434]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: linear, diameter: 2.9200000000000004, well-depth: 38.00012796964137,
-    polarizability: 0.7900000000000005, rotational-relaxation: 280.0, note: GRI-Mech}
-- name: H(4)
-  composition: {H: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 3937.4317070531474, 5000.0]
-    data:
-    - [2.500000000007047, -4.355965157936201e-14, 6.018702929241786e-17, -2.722301540443986e-20,
-      3.793163699805646e-24, 25474.217768728387, -0.4449728963637201]
-    - [2.5000003378922293, -3.234537149837559e-10, 1.1570635152611676e-13, -1.832787034677946e-17,
-      1.0844882370603103e-21, 25474.2174872658, -0.4449750090795722]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: atom, diameter: 2.0500000000000003, well-depth: 145.00018762466215,
-    note: GRI-Mech}
-- name: OH(5)
-  composition: {H: 1.0, O: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1145.7521011170168, 5000.0]
-    data:
-    - [3.514568038834053, 2.9277405618225407e-05, -5.32163500292442e-07, 1.0194904372190674e-09,
-      -3.859452377917145e-13, 3414.25419726746, 2.104348847447872]
-    - [3.071939833652634, 0.0006040156545295, -1.3978269107817313e-08, -2.1344615084426844e-11,
-      2.4806570047627186e-15, 3579.3867548969656, 4.577999949781534]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: linear, diameter: 2.7500000000000004, well-depth: 80.00026940977129,
-    note: GRI-Mech}
-- name: HO2(6)
-  composition: {H: 1.0, O: 2.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 932.1587116923824, 5000.0]
-    data:
-    - [4.045943172132462, -0.001734626698454687, 1.0376573386756708e-05, -1.0220143747577855e-08,
-      3.3490365122259157e-12, -986.754171996653, 4.635818986467584]
-    - [3.210243785202328, 0.0036794108355443496, -1.2770104000866958e-06, 2.1804398774112111e-10,
-      -1.4633687091481033e-14, -910.3706242716864, 8.182889562642405]
-    note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH) + radical(HOOJ)'
-  transport: {model: gas, geometry: nonlinear, diameter: 3.4580000000000015, well-depth: 107.40032560095216,
-    rotational-relaxation: 1.0, note: GRI-Mech}
-- name: O2(7)
-  composition: {O: 2.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1074.5559874666221, 5000.0]
-    data:
-    - [3.5373217113695397, -0.0012157081866178787, 5.3161744753665525e-06, -4.894429543084893e-09,
-      1.4584485293487145e-12, -1038.5884568564704, 4.6836844075736]
-    - [3.1538247849326697, 0.001678037130877558, -7.699705205295331e-07, 1.5127459750571054e-10,
-      -1.0878170489110307e-14, -1040.8190172537113, 6.167535803814269]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: linear, diameter: 3.4580000000000015, well-depth: 107.40032560095216,
-    polarizability: 1.6000000000000008, rotational-relaxation: 3.8, note: GRI-Mech}
-- name: H2O2(8)
-  composition: {H: 2.0, O: 2.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 908.8554823511466, 5000.0]
-    data:
-    - [3.73137614050705, 0.003350482514942175, 9.351187533876275e-06, -1.5211168513411492e-08,
-      6.416412701320585e-12, -17721.171582843155, 5.459044225733844]
-    - [5.415737793495593, 0.0026101678952029977, -4.399430439107962e-07, 4.912101201717723e-11,
-      -3.3529149506348695e-15, -18302.932441143923, -4.022205933495868]
-    note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH)'
-  transport: {model: gas, geometry: nonlinear, diameter: 3.4580000000000015, well-depth: 107.40032560095216,
-    rotational-relaxation: 3.8, note: GRI-Mech}
-- name: CH(9)
-  composition: {C: 1.0, H: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 926.5000868614704, 5000.0]
-    data:
-    - [4.114884169085687, -0.0003610608257374108, -6.347367058134333e-06, 1.0588806976351849e-08,
-      -4.570581724984619e-12, 75083.85534754528, 1.612693511378359]
-    - [2.3397304757095996, 0.0017585841964054565, -8.029181981027698e-07, 1.4045776206801416e-10,
-      -8.474993553681503e-15, 75650.7519481187, 11.325457559946967]
-    note: 'Thermo library: primaryThermoLibrary + radical(Cs_P)'
-  transport: {model: gas, geometry: linear, diameter: 2.7500000000000004, well-depth: 80.00026940977129,
-    note: GRI-Mech}
-- name: CO(10)
-  composition: {C: 1.0, O: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1571.635577343377, 5000.0]
-    data:
-    - [3.5683800484025916, -0.0008521262670226395, 2.4891796966658126e-06, -1.5633120860143723e-09,
-      3.135957994412226e-13, -14284.2549422392, 3.579121538053434]
-    - [2.9130626306424436, 0.0016465842199386833, -6.886180363700936e-07, 1.2103804382683996e-10,
-      -7.840232784477964e-15, -14180.882416118407, 6.710481156838912]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: linear, diameter: 3.6500000000000004, well-depth: 98.10027624123336,
-    polarizability: 1.9500000000000008, rotational-relaxation: 1.8, note: GRI-Mech}
-- name: CH2(11)
-  composition: {C: 1.0, H: 2.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1104.6267239631795, 5000.0]
-    data:
-    - [4.0119238173266885, -0.00015497815596776285, 3.262976760818217e-06, -2.4042168549424923e-09,
-      5.694963373961063e-13, 45867.680222863884, 0.5332007195283763]
-    - [3.149833606344721, 0.0029667430594348385, -9.760561249263692e-07, 1.5411534787212476e-10,
-      -9.503386955575038e-15, 46058.13913461232, 4.778078110804035]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: nonlinear, diameter: 3.8, well-depth: 144.00072548202698,
-    note: GRI-Mech}
-- name: HCO(12)
-  composition: {C: 1.0, H: 1.0, O: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1565.7120792018852, 5000.0]
-    data:
-    - [4.356024400619503, -0.003470912211025233, 1.2566525897003503e-05, -9.994991807684093e-09,
-      2.278917370374692e-12, 3995.7703318779218, 2.751111427914028]
-    - [4.618520755148811, 0.005044772485178862, -4.392513089795063e-06, 9.733048740473051e-10,
-      -7.074534554082162e-14, 2787.582246997859, -2.2287435033652683]
-    note: 'Thermo group additivity estimation: group(Cds-OdHH) + radical(HCdsJO)'
-  transport: {model: gas, geometry: nonlinear, diameter: 3.590000000000001, well-depth: 498.001556803607,
-    note: GRI-Mech}
-- name: CH2(S)(13)
-  composition: {C: 1.0, H: 2.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1442.3580101782086, 5000.0]
-    data:
-    - [4.102643682622427, -0.0014406835121726618, 5.450688287473449e-06, -3.5800194681993524e-09,
-      7.561924806653407e-13, 50400.57849602855, -0.4117655884033766]
-    - [2.6264740273422635, 0.003947629223585963, -1.4992413415313327e-06, 2.545391499915196e-10,
-      -1.629558318782858e-14, 50691.75316398369, 6.783790698934837]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: nonlinear, diameter: 3.8, well-depth: 144.00072548202698,
-    note: GRI-Mech}
-- name: CH3(14)
-  composition: {C: 1.0, H: 3.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1337.627303178629, 5000.0]
-    data:
-    - [3.915467627996589, 0.001841543038966437, 3.4874181471700314e-06, -3.327476648677652e-09,
-      8.499570768410386e-13, 16285.639371722482, 0.3517414228537716]
-    - [3.5414572225301972, 0.004767868738173273, -1.8214844677356902e-06, 3.2887663334895645e-10,
-      -2.2254563074621602e-14, 16223.958038756007, 1.660351193289797]
-    note: 'Thermo library: primaryThermoLibrary + radical(CH3)'
-  transport: {model: gas, geometry: nonlinear, diameter: 3.8, well-depth: 144.00072548202698,
-    note: GRI-Mech}
-- name: CH2O(15)
-  composition: {C: 1.0, H: 2.0, O: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1402.2848955097152, 5000.0]
-    data:
-    - [4.322893745207224, -0.005063249479937248, 2.1515495168109833e-05, -1.76520795881397e-08,
-      4.3181303801961645e-12, -14278.956366088585, 2.3924335479025562]
-    - [3.1799898971516543, 0.00955593266295388, -6.272986551368634e-06, 1.3355389892308e-09,
-      -9.68405406001952e-14, -15075.245773494298, 4.310542416920189]
-    note: 'Thermo group additivity estimation: group(Cds-OdHH)'
-  transport: {model: gas, geometry: nonlinear, diameter: 3.590000000000001, well-depth: 498.001556803607,
-    rotational-relaxation: 2.0, note: GRI-Mech}
-- name: CH4(16)
-  composition: {C: 1.0, H: 4.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1084.1178897101286, 5000.0]
-    data:
-    - [4.205416684633066, -0.005355590254627177, 2.511238250111796e-05, -2.137635320163276e-08,
-      5.9752670131915595e-12, -10161.943368029231, -0.9212844871470729]
-    - [0.9082573996547298, 0.011454099528933412, -4.571746006222714e-06, 8.291934667300837e-10,
-      -5.66316365457203e-14, -9719.970790335326, 13.993141571614126]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: nonlinear, diameter: 3.746000000000001, well-depth: 141.400440100105,
-    polarizability: 2.600000000000002, rotational-relaxation: 13.0, note: GRI-Mech}
-- name: CO2(17)
-  composition: {C: 1.0, O: 2.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 988.874846895476, 5000.0]
-    data:
-    - [3.278622967759262, 0.002741382373989827, 7.161238132337091e-06, -1.0803389384388666e-08,
-      4.1431045806313505e-12, -48470.314952383545, 5.979323504737395]
-    - [4.546050274062975, 0.002919210558291122, -1.1548821046550818e-06, 2.276642852647346e-10,
-      -1.7091875765043676e-14, -48980.34041889094, -1.4324910236617816]
-    note: 'Thermo group additivity estimation: missing(O2d-Cdd) + missing(O2d-Cdd)
-      + group(Cdd-OdOd)'
-  transport: {model: gas, geometry: linear, diameter: 3.763, well-depth: 244.00106224424113,
-    polarizability: 2.650000000000001, rotational-relaxation: 2.1, note: GRI-Mech}
-- name: CH2OH(18)
-  composition: {C: 1.0, H: 3.0, O: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 895.0163946403012, 5000.0]
-    data:
-    - [3.711740249971209, 0.0019311457977334778, 2.123385699735588e-05, -3.031528812969471e-08,
-      1.2487574647076677e-11, -4007.4592181376324, 7.292020622080347]
-    - [6.056318547324978, 0.0030217036257262145, 1.723010962975875e-08, -6.963233382451129e-11,
-      5.182581927964743e-15, -4890.513428418116, -6.34776466810346]
-    note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH) +
-      radical(CsJOH)'
-  transport: {model: gas, geometry: nonlinear, diameter: 3.6900000000000013, well-depth: 417.00182525120056,
-    dipole: 1.7000000000000002, rotational-relaxation: 2.0, note: GRI-Mech}
-- name: CH3O(19)
-  composition: {C: 1.0, H: 3.0, O: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 916.8968434206298, 5000.0]
-    data:
-    - [4.0013327502495155, -0.004156526476422401, 3.263426883212575e-05, -3.7110180766619686e-08,
-      1.3570166892492088e-11, -6.151515491093088, 6.8138019013791435]
-    - [4.016294811471149, 0.006268007893365234, -1.5806074006739916e-06, 2.445890523709642e-10,
-      -1.70322515470223e-14, -449.83419135504226, 4.338398992219582]
-    note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH) +
-      radical(H3COJ)'
-  transport: {model: gas, geometry: nonlinear, diameter: 3.6900000000000013, well-depth: 417.00182525120056,
-    dipole: 1.7000000000000002, rotational-relaxation: 2.0, note: GRI-Mech}
-- name: CH3OH(20)
-  composition: {C: 1.0, H: 4.0, O: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 952.1389545704913, 5000.0]
-    data:
-    - [3.8949619311009682, -0.0007713539892289695, 2.6475518384892784e-05, -2.917936605714971e-08,
-      1.0083471431111355e-11, -26335.854771452, 6.364759035632583]
-    - [3.138078144441756, 0.010354206693580961, -3.5695733697248403e-06, 6.222867410402885e-10,
-      -4.278055990314069e-14, -26551.895548904657, 8.087778812494083]
-    note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH)'
-  transport: {model: gas, geometry: nonlinear, diameter: 3.626000000000001, well-depth: 481.802091582003,
-    rotational-relaxation: 1.0, note: GRI-Mech}
-- name: C2H(21)
-  composition: {C: 2.0, H: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1076.5707431623787, 5000.0]
-    data:
-    - [3.038526076764681, 0.011544971712654409, -2.1326577630156857e-05, 1.8193498854298534e-08,
-      -5.415989423373292e-12, 66398.01423981925, 5.966772314365718]
-    - [4.0084898009954175, 0.0020681108532139827, 6.052628413041129e-08, -1.1771428006220733e-10,
-      1.2928664540905204e-14, 66529.5066627588, 2.796357444487442]
-    note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH) + radical(Acetyl)'
-  transport: {model: gas, geometry: linear, diameter: 4.1000000000000005, well-depth: 209.00064369691785,
-    rotational-relaxation: 2.5, note: GRI-Mech}
-- name: C2H2(22)
-  composition: {C: 2.0, H: 2.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 888.6312703495089, 5000.0]
-    data:
-    - [3.035741541159452, 0.007712463869898586, 2.5346473132966697e-06, -1.0812907257939146e-08,
-      5.507378740942841e-12, 25852.644572333335, 4.544633504234925]
-    - [5.762059744831072, 0.002371561933486471, -1.495673463818596e-07, -2.1919166811126934e-11,
-      2.218103671549502e-15, 25094.44423800569, -9.826166661316744]
-    note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH)'
-  transport: {model: gas, geometry: linear, diameter: 4.1000000000000005, well-depth: 209.00064369691785,
-    rotational-relaxation: 2.5, note: GRI-Mech}
-- name: HCCO(23)
-  composition: {C: 2.0, H: 1.0, O: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 936.0638710543434, 5000.0]
-    data:
-    - [3.4564741766825713, 0.010572846175575629, -7.359888529672018e-06, 7.973614621605504e-10,
-      8.64535565921129e-13, 22595.687980009596, 7.094959264554976]
-    - [5.998100816612723, 0.0031448048531052264, -9.578070191018402e-07, 1.5562256617433557e-10,
-      -1.0430952759847218e-14, 21969.466304795515, -5.802337182407708]
-    note: 'Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH)
-      + missing(Cdd-CdO2d) + radical(Cds_P)'
-  transport: {model: gas, geometry: nonlinear, diameter: 2.5000000000000013, well-depth: 150.00110650441783,
-    rotational-relaxation: 1.0, note: GRI-Mech}
-- name: C2H3(24)
-  composition: {C: 2.0, H: 3.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 931.9620386849122, 5000.0]
-    data:
-    - [3.9067052224888306, -0.004062407608381454, 3.867799265691756e-05, -4.629762490027485e-08,
-      1.729003139946922e-11, 34797.178267497635, 6.097890545879522]
-    - [5.447966243943666, 0.004983560085949153, -1.0882069947704135e-06, 1.798371274522559e-10,
-      -1.4509613313229812e-14, 33829.77433382413, -4.878086417352228]
-    note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH)
-      + radical(Cds_P)'
-  transport: {model: gas, geometry: nonlinear, diameter: 4.1000000000000005, well-depth: 209.00064369691785,
-    rotational-relaxation: 1.0, note: GRI-Mech}
-- name: CH2CO(25)
-  composition: {C: 2.0, H: 2.0, O: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 956.6689491705725, 5000.0]
-    data:
-    - [3.5274804055011524, 0.007083486242205215, 9.177900378006544e-06, -1.6426489708137257e-08,
-      6.711635150789706e-12, -7123.942382209249, 5.743734168371629]
-    - [5.764889204717002, 0.005965697671832553, -1.9849265041966017e-06, 3.5275927958549083e-10,
-      -2.5163174396771523e-14, -7928.975322079587, -6.92142788806353]
-    note: 'Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH)
-      + missing(Cdd-CdO2d)'
-  transport: {model: gas, geometry: nonlinear, diameter: 3.9700000000000006, well-depth: 436.0012277388149,
-    rotational-relaxation: 2.0, note: GRI-Mech}
-- name: C2H4(26)
-  composition: {C: 2.0, H: 4.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 940.418247087086, 5000.0]
-    data:
-    - [3.9798415026745158, -0.007576795695064226, 5.5301749021260425e-05, -6.36282467356439e-08,
-      2.3179461952714415e-11, 5077.456720344708, 4.0458828180531095]
-    - [5.202685599067635, 0.00782495932129625, -2.127146740857326e-06, 3.797651593095124e-10,
-      -2.9473306602423246e-14, 3936.4075648915114, -6.622380040353341]
-    note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH)'
-  transport: {model: gas, geometry: nonlinear, diameter: 3.9710000000000005, well-depth: 280.80075319274636,
-    rotational-relaxation: 1.5, note: GRI-Mech}
-- name: C2H5(27)
-  composition: {C: 2.0, H: 5.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 900.3134894489242, 5000.0]
-    data:
-    - [3.821836273781996, -0.0034336085398177577, 5.0925745698192944e-05, -6.202118789954702e-08,
-      2.3707347111588728e-11, 13066.012891898954, 7.61643257724655]
-    - [5.156208306185573, 0.009431226276708927, -1.8194603109290526e-06, 2.2119584928108884e-10,
-      -1.434813619419196e-14, 12064.082793230154, -2.910983837429268]
-    note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) +
-      radical(CCJ)'
-  transport: {model: gas, geometry: nonlinear, diameter: 4.3020000000000005, well-depth: 252.30104810022812,
-    rotational-relaxation: 1.5, note: GRI-Mech}
-- name: H2O(28)
-  composition: {H: 2.0, O: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1130.229527376887, 5000.0]
-    data:
-    - [4.0576350324382435, -0.0007879268259766038, 2.908745359555667e-06, -1.4751533432712154e-09,
-      2.128292857644156e-13, -30281.58660142529, -0.31136116480217385]
-    - [2.8432560092133228, 0.0027510764450291783, -7.81026468417208e-07, 1.072424842465603e-10,
-      -5.79382842272479e-15, -29958.615252484073, 5.910388340788128]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: nonlinear, diameter: 2.6050000000000004, well-depth: 572.4019516813576,
-    dipole: 1.8439999999999999, rotational-relaxation: 4.0, note: GRI-Mech}
-- name: C(29)
-  composition: {C: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 3937.4317070531474, 5000.0]
-    data:
-    - [2.500000000007047, -4.355965157936201e-14, 6.018702929241786e-17, -2.722301540443986e-20,
-      3.793163699805646e-24, 85474.52470343211, 3.6597842066730095]
-    - [2.5000003378922293, -3.234537149837559e-10, 1.1570635152611676e-13, -1.832787034677946e-17,
-      1.0844882370603103e-21, 85474.52442196952, 3.659782093957159]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: atom, diameter: 3.2980000000000005, well-depth: 71.40020436655509,
-    note: GRI-Mech}
-- name: HCCOH(30)
-  composition: {C: 2.0, H: 2.0, O: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 1009.8708057502912, 5000.0]
-    data:
-    - [3.304087973229727, 0.01250248485622879, -3.7951924250664015e-06, -4.463122728730499e-09,
-      2.6631496728579284e-12, 8782.035556651996, 7.197180637326219]
-    - [6.712469069000979, 0.005148306955083985, -2.0007699389212864e-06, 3.78815894942322e-10,
-      -2.740886117401159e-14, 7780.2296193740285, -10.831455133638801]
-    note: 'Thermo group additivity estimation: group(O2s-CtH) + group(Ct-CtOs) + group(Ct-CtH)'
-  transport: {model: gas, geometry: nonlinear, diameter: 3.9700000000000006, well-depth: 436.0012277388149,
-    rotational-relaxation: 2.0, note: GRI-Mech}
-- name: CH2CHO(31)
-  composition: {C: 2.0, H: 3.0, O: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 914.2116020861831, 5000.0]
-    data:
-    - [3.347196840427565, 0.0012872740814258146, 5.399868121989472e-05, -7.841438689681067e-08,
-      3.240855021277469e-11, -2992.8460602521013, 8.972932135895645]
-    - [11.726019036050477, -0.0014734544263003628, 2.9073446308875385e-06, -5.969827568656105e-10,
-      3.702693978288885e-14, -5941.484167993394, -38.44636767007471]
-    note: 'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH)
-      + group(Cds-CdsHH) + radical(C=COJ)'
-  transport: {model: gas, geometry: nonlinear, diameter: 3.9700000000000006, well-depth: 436.0012277388149,
-    rotational-relaxation: 2.0, note: GRI-Mech}
-- name: CH3CHO(32)
-  composition: {C: 2.0, H: 4.0, O: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 984.197680603768, 5000.0]
-    data:
-    - [3.7007899203288224, 0.00038782542085882675, 3.8692905312513264e-05, -4.524473009262779e-08,
-      1.5885930165726808e-11, -21380.908380185487, 9.13562173300882]
-    - [4.588891681956185, 0.012889376676989747, -4.915021813955812e-06, 9.26508715798075e-10,
-      -6.710116145936973e-14, -22336.013760155674, 0.9010890403489865]
-    note: 'Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH)'
-  transport: {model: gas, geometry: nonlinear, diameter: 3.9700000000000006, well-depth: 436.0012277388149,
-    rotational-relaxation: 2.0, note: GRI-Mech}
-- name: C3H8(33)
-  composition: {C: 3.0, H: 8.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [100.0, 986.5783141978117, 5000.0]
-    data:
-    - [3.052552781024803, 0.0125100989428809, 3.7938058095217115e-05, -5.120145693587291e-08,
-      1.8706167044773312e-11, -14454.176212770122, 10.067292928454926]
-    - [5.9132148512337706, 0.021876166894657482, -8.176557517977191e-06, 1.4985333815155727e-09,
-      -1.0599036819008721e-13, -16038.899994267074, -8.865844996334646]
-    note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH)
-      + group(Cs-CsHHH)'
-  transport: {model: gas, geometry: nonlinear, diameter: 4.982000000000001, well-depth: 266.8010668626943,
-    rotational-relaxation: 1.0, note: GRI-Mech}
-- name: N2
-  composition: {N: 2.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [200.0, 1000.0, 6000.0]
-    data:
-    - [3.53101, -0.000123661, -5.02999e-07, 2.43531e-09, -1.40881e-12, -1046.98, 2.96747]
-    - [2.95258, 0.0013969, -4.92632e-07, 7.8601e-11, -4.60755e-15, -923.949, 5.87189]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: linear, diameter: 3.6210000000000013, well-depth: 97.53030619382686,
-    polarizability: 1.7600000000000011, rotational-relaxation: 4.0, note: GRI-Mech}
-- name: Ar
-  composition: {Ar: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [200.0, 1000.0, 6000.0]
-    data:
-    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967]
-    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: atom, diameter: 3.3300000000000005, well-depth: 136.50054988458677,
-    note: GRI-Mech}
-- name: He
-  composition: {He: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [200.0, 1000.0, 6000.0]
-    data:
-    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928724]
-    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928724]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: atom, diameter: 2.5760000000000005, well-depth: 10.2,
-    note: NOx2018}
-- name: Ne
-  composition: {Ne: 1.0}
-  thermo:
-    model: NASA7
-    reference-pressure: 10000.0
-    temperature-ranges: [200.0, 1000.0, 6000.0]
-    data:
-    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532]
-    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: atom, diameter: 3.7580000000000005, well-depth: 148.6,
-    note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the
-      fallback method! Try improving transport databases!}
-reactions:
-- equation: H2(3) + O(2) <=> H(4) + OH(5)
-  rate-constant: {A: 38.7, b: 2.7, Ea: 26191840.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: HO2(6) + O(2) <=> O2(7) + OH(5)
-  rate-constant: {A: 20000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H2O2(8) + O(2) <=> HO2(6) + OH(5)
-  rate-constant: {A: 9630.0, b: 2.0, Ea: 16736000.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH(9) + O(2) <=> CO(10) + H(4)
-  rate-constant: {A: 57000000000.00001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(11) + O(2) <=> H(4) + HCO(12)
-  rate-constant: {A: 80000000000.00002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + O(2) <=> CO(10) + H2(3)
-  rate-constant: {A: 15000000000.000002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + O(2) <=> H(4) + HCO(12)
-  rate-constant: {A: 15000000000.000002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3(14) + O(2) <=> CH2O(15) + H(4)
-  rate-constant: {A: 50600000000.00001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH4(16) + O(2) <=> CH3(14) + OH(5)
-  rate-constant: {A: 1020000.0000000001, b: 1.5, Ea: 35982400.00000001}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: HCO(12) + O(2) <=> CO(10) + OH(5)
-  rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: HCO(12) + O(2) <=> CO2(17) + H(4)
-  rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2O(15) + O(2) <=> HCO(12) + OH(5)
-  rate-constant: {A: 39000000000.00001, b: 0.0, Ea: 14811360.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2OH(18) + O(2) <=> CH2O(15) + OH(5)
-  rate-constant: {A: 10000000000.000002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3O(19) + O(2) <=> CH2O(15) + OH(5)
-  rate-constant: {A: 10000000000.000002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3OH(20) + O(2) <=> CH2OH(18) + OH(5)
-  rate-constant: {A: 388.00000000000006, b: 2.5, Ea: 12970400.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3OH(20) + O(2) <=> CH3O(19) + OH(5)
-  rate-constant: {A: 130.00000000000003, b: 2.5, Ea: 20920000.000000004}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H(21) + O(2) <=> CH(9) + CO(10)
-  rate-constant: {A: 50000000000.00001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H2(22) + O(2) <=> H(4) + HCCO(23)
-  rate-constant: {A: 13500.000000000002, b: 2.0, Ea: 7949600.000000001}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H2(22) + O(2) <=> C2H(21) + OH(5)
-  rate-constant: {A: 4.600000000000001e+16, b: -1.41, Ea: 121126800.00000001}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H2(22) + O(2) <=> CH2(11) + CO(10)
-  rate-constant: {A: 6940.000000000001, b: 2.0, Ea: 7949600.000000001}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H3(24) + O(2) <=> CH2CO(25) + H(4)
-  rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H4(26) + O(2) <=> CH3(14) + HCO(12)
-  rate-constant: {A: 12500.000000000002, b: 1.83, Ea: 920480.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H5(27) + O(2) <=> CH2O(15) + CH3(14)
-  rate-constant: {A: 22400000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: O(2) + ethane(1) <=> C2H5(27) + OH(5)
-  rate-constant: {A: 89800.00000000001, b: 1.92, Ea: 23806960.000000004}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: HCCO(23) + O(2) <=> 2 CO(10) + H(4)
-  rate-constant: {A: 100000000000.00002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2CO(25) + O(2) <=> HCCO(23) + OH(5)
-  rate-constant: {A: 10000000000.000002, b: 0.0, Ea: 33472000.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2CO(25) + O(2) <=> CH2(11) + CO2(17)
-  rate-constant: {A: 1750000000.0000002, b: 0.0, Ea: 5648400.000000002}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CO(10) + O2(7) <=> CO2(17) + O(2)
-  rate-constant: {A: 2500000000.0000005, b: 0.0, Ea: 199995200.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2O(15) + O2(7) <=> HCO(12) + HO2(6)
-  rate-constant: {A: 100000000000.00002, b: 0.0, Ea: 167360000.00000003}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + O2(7) + O2(7) <=> HO2(6) + O2(7)
-  rate-constant: {A: 20800000000000.004, b: -1.24, Ea: 0.0}
-  efficiencies: {O2(7): 1.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + O2(7) + H2O(28) <=> HO2(6) + H2O(28)
-  rate-constant: {A: 11260000000000.002, b: -0.76, Ea: 0.0}
-  efficiencies: {H2O(28): 1.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + O2(7) <=> O(2) + OH(5)
-  rate-constant: {A: 26500000000000.004, b: -0.6707, Ea: 71299544.00000001}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: 2 H(4) + H2(3) <=> H2(3) + H2(3)
-  rate-constant: {A: 90000000000.00002, b: -0.6, Ea: 0.0}
-  efficiencies: {H2(3): 1.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: 2 H(4) + H2O(28) <=> H2(3) + H2O(28)
-  rate-constant: {A: 60000000000000.01, b: -1.25, Ea: 0.0}
-  efficiencies: {H2O(28): 1.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: 2 H(4) + CO2(17) <=> H2(3) + CO2(17)
-  rate-constant: {A: 550000000000000.1, b: -2.0, Ea: 0.0}
-  efficiencies: {CO2(17): 1.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + HO2(6) <=> H2O(28) + O(2)
-  rate-constant: {A: 3970000000.0000005, b: 0.0, Ea: 2807464.0000000005}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + HO2(6) <=> H2(3) + O2(7)
-  rate-constant: {A: 44800000000.00001, b: 0.0, Ea: 4468512.000000002}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + HO2(6) <=> 2 OH(5)
-  rate-constant: {A: 84000000000.00002, b: 0.0, Ea: 2656840.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + H2O2(8) <=> H2(3) + HO2(6)
-  rate-constant: {A: 12100.000000000002, b: 2.0, Ea: 21756800.000000004}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + H2O2(8) <=> H2O(28) + OH(5)
-  rate-constant: {A: 10000000000.000002, b: 0.0, Ea: 15062400.000000004}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH(9) + H(4) <=> C(29) + H2(3)
-  rate-constant: {A: 165000000000.00003, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + H(4) <=> CH(9) + H2(3)
-  rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH4(16) + H(4) <=> CH3(14) + H2(3)
-  rate-constant: {A: 660000.0000000001, b: 1.62, Ea: 45354560.00000001}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + HCO(12) <=> CO(10) + H2(3)
-  rate-constant: {A: 73400000000.00002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2O(15) + H(4) <=> H2(3) + HCO(12)
-  rate-constant: {A: 57400.000000000015, b: 1.9, Ea: 11472528.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2OH(18) + H(4) <=> CH2O(15) + H2(3)
-  rate-constant: {A: 20000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2OH(18) + H(4) <=> CH3(14) + OH(5)
-  rate-constant: {A: 165000000.00000003, b: 0.65, Ea: -1188256.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2OH(18) + H(4) <=> CH2(S)(13) + H2O(28)
-  rate-constant: {A: 32800000000.000004, b: -0.09, Ea: 2552240.0000000005}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3O(19) + H(4) <=> CH2OH(18) + H(4)
-  rate-constant: {A: 41500.00000000001, b: 1.63, Ea: 8050016.000000002}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3O(19) + H(4) <=> CH2O(15) + H2(3)
-  rate-constant: {A: 20000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3O(19) + H(4) <=> CH3(14) + OH(5)
-  rate-constant: {A: 1500000000.0000002, b: 0.5, Ea: -460240.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3O(19) + H(4) <=> CH2(S)(13) + H2O(28)
-  rate-constant: {A: 262000000000.00003, b: -0.23, Ea: 4476880.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3OH(20) + H(4) <=> CH2OH(18) + H2(3)
-  rate-constant: {A: 17000.000000000004, b: 2.1, Ea: 20376080.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3OH(20) + H(4) <=> CH3O(19) + H2(3)
-  rate-constant: {A: 4200.000000000001, b: 2.1, Ea: 20376080.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H3(24) + H(4) <=> C2H2(22) + H2(3)
-  rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H4(26) + H(4) <=> C2H3(24) + H2(3)
-  rate-constant: {A: 1325.0000000000002, b: 2.53, Ea: 51212160.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H5(27) + H(4) <=> C2H4(26) + H2(3)
-  rate-constant: {A: 2000000000.0000002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + ethane(1) <=> C2H5(27) + H2(3)
-  rate-constant: {A: 115000.00000000001, b: 1.9, Ea: 31505520.000000004}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + HCCO(23) <=> CH2(S)(13) + CO(10)
-  rate-constant: {A: 100000000000.00002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2CO(25) + H(4) <=> H2(3) + HCCO(23)
-  rate-constant: {A: 50000000000.00001, b: 0.0, Ea: 33472000.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2CO(25) + H(4) <=> CH3(14) + CO(10)
-  rate-constant: {A: 11300000000.000002, b: 0.0, Ea: 14342752.000000002}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + HCCOH(30) <=> CH2CO(25) + H(4)
-  rate-constant: {A: 10000000000.000002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H2(3) + OH(5) <=> H(4) + H2O(28)
-  rate-constant: {A: 216000.00000000003, b: 1.51, Ea: 14351120.000000002}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: 2 OH(5) <=> H2O(28) + O(2)
-  rate-constant: {A: 35.7, b: 2.4, Ea: -8828240.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: HO2(6) + OH(5) <=> H2O(28) + O2(7)
-  rate-constant: {A: 14500000000.000002, b: 0.0, Ea: -2092000.0}
-  duplicate: true
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: HO2(6) + OH(5) <=> H2O(28) + O2(7)
-  rate-constant: {A: 5000000000000.001, b: 0.0, Ea: 72508720.00000001}
-  duplicate: true
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H2O2(8) + OH(5) <=> H2O(28) + HO2(6)
-  rate-constant: {A: 2000000000.0000002, b: 0.0, Ea: 1786568.0}
-  duplicate: true
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H2O2(8) + OH(5) <=> H2O(28) + HO2(6)
-  rate-constant: {A: 1700000000000000.2, b: 0.0, Ea: 123051440.00000001}
-  duplicate: true
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C(29) + OH(5) <=> CO(10) + H(4)
-  rate-constant: {A: 50000000000.00001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH(9) + OH(5) <=> H(4) + HCO(12)
-  rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(11) + OH(5) <=> CH2O(15) + H(4)
-  rate-constant: {A: 20000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(11) + OH(5) <=> CH(9) + H2O(28)
-  rate-constant: {A: 11300.000000000002, b: 2.0, Ea: 12552000.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + OH(5) <=> CH2O(15) + H(4)
-  rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3(14) + OH(5) <=> CH2(11) + H2O(28)
-  rate-constant: {A: 56000.00000000001, b: 1.6, Ea: 22677280.000000004}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3(14) + OH(5) <=> CH2(S)(13) + H2O(28)
-  rate-constant: {A: 644000000000000.1, b: -1.34, Ea: 5928728.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH4(16) + OH(5) <=> CH3(14) + H2O(28)
-  rate-constant: {A: 100000.00000000001, b: 1.6, Ea: 13054080.000000002}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CO(10) + OH(5) <=> CO2(17) + H(4)
-  rate-constant: {A: 47600.00000000001, b: 1.228, Ea: 292880.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: HCO(12) + OH(5) <=> CO(10) + H2O(28)
-  rate-constant: {A: 50000000000.00001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2O(15) + OH(5) <=> H2O(28) + HCO(12)
-  rate-constant: {A: 3430000.0000000005, b: 1.18, Ea: -1870248.0000000002}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2OH(18) + OH(5) <=> CH2O(15) + H2O(28)
-  rate-constant: {A: 5000000000.000001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3O(19) + OH(5) <=> CH2O(15) + H2O(28)
-  rate-constant: {A: 5000000000.000001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3OH(20) + OH(5) <=> CH2OH(18) + H2O(28)
-  rate-constant: {A: 1440.0000000000002, b: 2.0, Ea: -3514560.0000000005}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3OH(20) + OH(5) <=> CH3O(19) + H2O(28)
-  rate-constant: {A: 6300.000000000001, b: 2.0, Ea: 6276000.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H(21) + OH(5) <=> H(4) + HCCO(23)
-  rate-constant: {A: 20000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H2(22) + OH(5) <=> CH2CO(25) + H(4)
-  rate-constant: {A: 2.1800000000000005e-07, b: 4.5, Ea: -4184000.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H2(22) + OH(5) <=> H(4) + HCCOH(30)
-  rate-constant: {A: 504.0000000000001, b: 2.3, Ea: 56484000.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H2(22) + OH(5) <=> C2H(21) + H2O(28)
-  rate-constant: {A: 33700.0, b: 2.0, Ea: 58576000.00000001}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H2(22) + OH(5) <=> CH3(14) + CO(10)
-  rate-constant: {A: 4.830000000000001e-07, b: 4.0, Ea: -8368000.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H3(24) + OH(5) <=> C2H2(22) + H2O(28)
-  rate-constant: {A: 5000000000.000001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H4(26) + OH(5) <=> C2H3(24) + H2O(28)
-  rate-constant: {A: 3600.0000000000005, b: 2.0, Ea: 10460000.000000002}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: OH(5) + ethane(1) <=> C2H5(27) + H2O(28)
-  rate-constant: {A: 3540.0000000000005, b: 2.12, Ea: 3640080.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2CO(25) + OH(5) <=> H2O(28) + HCCO(23)
-  rate-constant: {A: 7500000000.000001, b: 0.0, Ea: 8368000.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: 2 HO2(6) <=> H2O2(8) + O2(7)
-  rate-constant: {A: 130000000.00000001, b: 0.0, Ea: -6819920.000000001}
-  duplicate: true
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: 2 HO2(6) <=> H2O2(8) + O2(7)
-  rate-constant: {A: 420000000000.00006, b: 0.0, Ea: 50208000.0}
-  duplicate: true
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(11) + HO2(6) <=> CH2O(15) + OH(5)
-  rate-constant: {A: 20000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3(14) + HO2(6) <=> CH4(16) + O2(7)
-  rate-constant: {A: 1000000000.0000001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3(14) + HO2(6) <=> CH3O(19) + OH(5)
-  rate-constant: {A: 37800000000.00001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CO(10) + HO2(6) <=> CO2(17) + OH(5)
-  rate-constant: {A: 150000000000.00003, b: 0.0, Ea: 98742400.00000003}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2O(15) + HO2(6) <=> H2O2(8) + HCO(12)
-  rate-constant: {A: 5600.000000000001, b: 2.0, Ea: 50208000.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C(29) + O2(7) <=> CO(10) + O(2)
-  rate-constant: {A: 58000000000.00001, b: 0.0, Ea: 2409984.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C(29) + CH2(11) <=> C2H(21) + H(4)
-  rate-constant: {A: 50000000000.00001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C(29) + CH3(14) <=> C2H2(22) + H(4)
-  rate-constant: {A: 50000000000.00001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH(9) + O2(7) <=> HCO(12) + O(2)
-  rate-constant: {A: 67100000000.00001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH(9) + H2(3) <=> CH2(11) + H(4)
-  rate-constant: {A: 108000000000.00002, b: 0.0, Ea: 13012240.000000002}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH(9) + H2O(28) <=> CH2O(15) + H(4)
-  rate-constant: {A: 5710000000.000001, b: 0.0, Ea: -3158920.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH(9) + CH2(11) <=> C2H2(22) + H(4)
-  rate-constant: {A: 40000000000.00001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH(9) + CH3(14) <=> C2H3(24) + H(4)
-  rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH(9) + CH4(16) <=> C2H4(26) + H(4)
-  rate-constant: {A: 60000000000.00001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH(9) + CO2(17) <=> CO(10) + HCO(12)
-  rate-constant: {A: 190000000000.00003, b: 0.0, Ea: 66073728.00000001}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH(9) + CH2O(15) <=> CH2CO(25) + H(4)
-  rate-constant: {A: 94600000000.00002, b: 0.0, Ea: -2154760.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH(9) + HCCO(23) <=> C2H2(22) + CO(10)
-  rate-constant: {A: 50000000000.00001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(11) + O2(7) => CO(10) + H(4) + OH(5)
-  rate-constant: {A: 5000000000.000001, b: 0.0, Ea: 6276000.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(11) + H2(3) <=> CH3(14) + H(4)
-  rate-constant: {A: 500.0000000000001, b: 2.0, Ea: 30250320.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: 2 CH2(11) <=> C2H2(22) + H2(3)
-  rate-constant: {A: 1600000000000.0002, b: 0.0, Ea: 49973696.00000001}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(11) + CH3(14) <=> C2H4(26) + H(4)
-  rate-constant: {A: 40000000000.00001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(11) + CH4(16) <=> 2 CH3(14)
-  rate-constant: {A: 2460.0000000000005, b: 2.0, Ea: 34601680.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(11) + HCCO(23) <=> C2H3(24) + CO(10)
-  rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + O2(7) <=> CO(10) + H(4) + OH(5)
-  rate-constant: {A: 28000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + O2(7) <=> CO(10) + H2O(28)
-  rate-constant: {A: 12000000000.000002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + H2(3) <=> CH3(14) + H(4)
-  rate-constant: {A: 70000000000.00002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + H2O(28) <=> CH2(11) + H2O(28)
-  rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + CH3(14) <=> C2H4(26) + H(4)
-  rate-constant: {A: 12000000000.000002, b: 0.0, Ea: -2384880.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + CH4(16) <=> 2 CH3(14)
-  rate-constant: {A: 16000000000.000002, b: 0.0, Ea: -2384880.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + CO(10) <=> CH2(11) + CO(10)
-  rate-constant: {A: 9000000000.000002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + CO2(17) <=> CH2(11) + CO2(17)
-  rate-constant: {A: 7000000000.000001, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + CO2(17) <=> CH2O(15) + CO(10)
-  rate-constant: {A: 14000000000.000002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + ethane(1) <=> C2H5(27) + CH3(14)
-  rate-constant: {A: 40000000000.00001, b: 0.0, Ea: -2301200.0000000005}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3(14) + O2(7) <=> CH3O(19) + O(2)
-  rate-constant: {A: 35600000000.00001, b: 0.0, Ea: 127528320.00000001}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3(14) + O2(7) <=> CH2O(15) + OH(5)
-  rate-constant: {A: 2310000000.0000005, b: 0.0, Ea: 84997960.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3(14) + H2O2(8) <=> CH4(16) + HO2(6)
-  rate-constant: {A: 24.500000000000004, b: 2.47, Ea: 21673120.000000004}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: 2 CH3(14) <=> C2H5(27) + H(4)
-  rate-constant: {A: 6840000000.000001, b: 0.1, Ea: 44350400.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3(14) + HCO(12) <=> CH4(16) + CO(10)
-  rate-constant: {A: 26480000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2O(15) + CH3(14) <=> CH4(16) + HCO(12)
-  rate-constant: {A: 3.3200000000000003, b: 2.81, Ea: 24518240.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3(14) + CH3OH(20) <=> CH2OH(18) + CH4(16)
-  rate-constant: {A: 30000.000000000004, b: 1.5, Ea: 41588960.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3(14) + CH3OH(20) <=> CH3O(19) + CH4(16)
-  rate-constant: {A: 10000.000000000002, b: 1.5, Ea: 41588960.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H4(26) + CH3(14) <=> C2H3(24) + CH4(16)
-  rate-constant: {A: 227.00000000000003, b: 2.0, Ea: 38492800.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3(14) + ethane(1) <=> C2H5(27) + CH4(16)
-  rate-constant: {A: 6140.000000000002, b: 1.74, Ea: 43722800.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: HCO(12) + H2O(28) <=> CO(10) + H(4) + H2O(28)
-  rate-constant: {A: 1500000000000000.2, b: -1.0, Ea: 71128000.0}
-  efficiencies: {H2O(28): 1.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: HCO(12) + O2(7) <=> CO(10) + HO2(6)
-  rate-constant: {A: 13450000000.000002, b: 0.0, Ea: 1673600.0000000002}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2OH(18) + O2(7) <=> CH2O(15) + HO2(6)
-  rate-constant: {A: 18000000000.000004, b: 0.0, Ea: 3765600.000000001}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3O(19) + O2(7) <=> CH2O(15) + HO2(6)
-  rate-constant: {A: 4.2800000000000005e-16, b: 7.6, Ea: -14769520.000000002}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H(21) + O2(7) <=> CO(10) + HCO(12)
-  rate-constant: {A: 10000000000.000002, b: 0.0, Ea: -3158920.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H(21) + H2(3) <=> C2H2(22) + H(4)
-  rate-constant: {A: 56800000.00000001, b: 0.9, Ea: 8338712.000000001}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H3(24) + O2(7) <=> CH2O(15) + HCO(12)
-  rate-constant: {A: 45800000000000.01, b: -1.39, Ea: 4246760.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H5(27) + O2(7) <=> C2H4(26) + HO2(6)
-  rate-constant: {A: 840000000.0000001, b: 0.0, Ea: 16213000.000000002}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: HCCO(23) + O2(7) <=> 2 CO(10) + OH(5)
-  rate-constant: {A: 3200000000.0000005, b: 0.0, Ea: 3573136.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: 2 HCCO(23) <=> C2H2(22) + 2 CO(10)
-  rate-constant: {A: 10000000000.000002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3(14) + O(2) => CO(10) + H(4) + H2(3)
-  rate-constant: {A: 33700000000.000008, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H4(26) + O(2) <=> CH2CHO(31) + H(4)
-  rate-constant: {A: 6700.000000000001, b: 1.83, Ea: 920480.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H5(27) + O(2) <=> CH3CHO(32) + H(4)
-  rate-constant: {A: 109600000000.00002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3(14) + OH(5) => CH2O(15) + H2(3)
-  rate-constant: {A: 8000000.000000001, b: 0.5, Ea: -7342920.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(11) + O2(7) => CO2(17) + 2 H(4)
-  rate-constant: {A: 5800000000.000001, b: 0.0, Ea: 6276000.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(11) + O2(7) <=> CH2O(15) + O(2)
-  rate-constant: {A: 2400000000.0000005, b: 0.0, Ea: 6276000.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: 2 CH2(11) => C2H2(22) + 2 H(4)
-  rate-constant: {A: 200000000000.00003, b: 0.0, Ea: 45977976.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + H2O(28) => CH2O(15) + H2(3)
-  rate-constant: {A: 68200000.00000001, b: 0.25, Ea: -3912040.0000000005}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H3(24) + O2(7) <=> CH2CHO(31) + O(2)
-  rate-constant: {A: 303000000.00000006, b: 0.29, Ea: 46024.00000000001}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H3(24) + O2(7) <=> C2H2(22) + HO2(6)
-  rate-constant: {A: 1337.0000000000002, b: 1.61, Ea: -1606656.0000000002}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3CHO(32) + O(2) <=> CH2CHO(31) + OH(5)
-  rate-constant: {A: 2920000000.0000005, b: 0.0, Ea: 7564672.000000002}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3CHO(32) + O(2) => CH3(14) + CO(10) + OH(5)
-  rate-constant: {A: 2920000000.0000005, b: 0.0, Ea: 7564672.000000002}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3CHO(32) + O2(7) => CH3(14) + CO(10) + HO2(6)
-  rate-constant: {A: 30100000000.000004, b: 0.0, Ea: 163803600.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3CHO(32) + H(4) <=> CH2CHO(31) + H2(3)
-  rate-constant: {A: 2050000.0000000005, b: 1.16, Ea: 10062520.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3CHO(32) + H(4) => CH3(14) + CO(10) + H2(3)
-  rate-constant: {A: 2050000.0000000005, b: 1.16, Ea: 10062520.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3CHO(32) + OH(5) => CH3(14) + CO(10) + H2O(28)
-  rate-constant: {A: 23430000.000000004, b: 0.73, Ea: -4656792.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3CHO(32) + HO2(6) => CH3(14) + CO(10) + H2O2(8)
-  rate-constant: {A: 3010000000.0000005, b: 0.0, Ea: 49885832.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3CHO(32) + CH3(14) => CH4(16) + CO(10) + CH3(14)
-  rate-constant: {A: 2720.0000000000005, b: 1.77, Ea: 24769280.000000004}
-  efficiencies: {CH3(14): 1.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2CHO(31) + O(2) => CH2(11) + CO2(17) + H(4)
-  rate-constant: {A: 150000000000.00003, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2CHO(31) + O2(7) => CH2O(15) + CO(10) + OH(5)
-  rate-constant: {A: 18100000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2CHO(31) + O2(7) => 2 HCO(12) + OH(5)
-  rate-constant: {A: 23500000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2CHO(31) + H(4) <=> CH3(14) + HCO(12)
-  rate-constant: {A: 22000000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2CHO(31) + H(4) <=> CH2CO(25) + H2(3)
-  rate-constant: {A: 11000000000.000002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2CHO(31) + OH(5) <=> CH2CO(25) + H2O(28)
-  rate-constant: {A: 12000000000.000002, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2CHO(31) + OH(5) <=> CH2OH(18) + HCO(12)
-  rate-constant: {A: 30100000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: 2 O(2) + M <=> O2(7) + M
-  rate-constant: {A: 120000000000.00002, b: -1.0, Ea: 0.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.4, CH4(16): 2.0, CO2(17): 3.6, H2O(28): 15.4,
-    Ar: 0.83}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + O(2) + M <=> OH(5) + M
-  rate-constant: {A: 500000000000.0001, b: -1.0, Ea: 0.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + O2(7) + M <=> HO2(6) + M
-  rate-constant: {A: 2800000000000.0005, b: -0.86, Ea: 0.0}
-  efficiencies: {ethane(1): 1.5, O2(7): 0.0, CO2(17): 1.5, H2O(28): 0.0, N2: 0.0,
-    Ar: 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: 2 H(4) + M <=> H2(3) + M
-  rate-constant: {A: 1000000000000.0002, b: -1.0, Ea: 0.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 0.0, CH4(16): 2.0, CO2(17): 0.0, H2O(28): 0.0,
-    Ar: 0.63}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + OH(5) + M <=> H2O(28) + M
-  rate-constant: {A: 2.2000000000000004e+16, b: -2.0, Ea: 0.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 0.73, CH4(16): 2.0, H2O(28): 3.65, Ar: 0.38}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: HCO(12) + M <=> CO(10) + H(4) + M
-  rate-constant: {A: 187000000000000.03, b: -1.0, Ea: 71128000.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 0.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CO(10) + O(2) (+M) <=> CO2(17) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 602000000.0000001, b: 0.0, Ea: 12552000.0}
-  high-P-rate-constant: {A: 18000000.000000004, b: 0.0, Ea: 9978840.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, O2(7): 6.0, CH4(16): 2.0, CO2(17): 3.5,
-    H2O(28): 6.0, Ar: 0.5}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(11) + H(4) (+M) <=> CH3(14) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 1.0400000000000002e+20, b: -2.76, Ea: 6694400.000000001}
-  high-P-rate-constant: {A: 600000000000.0001, b: 0.0, Ea: 0.0}
-  Troe: {A: 0.562, T3: 91.0, T1: 5836.0, T2: 8552.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3(14) + H(4) (+M) <=> CH4(16) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 2.6200000000000006e+27, b: -4.76, Ea: 10208960.000000002}
-  high-P-rate-constant: {A: 13900000000000.002, b: -0.534, Ea: 2242624.0000000005}
-  Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 3.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + HCO(12) (+M) <=> CH2O(15) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 2.4700000000000005e+18, b: -2.57, Ea: 1778200.0}
-  high-P-rate-constant: {A: 1090000000.0000002, b: 0.48, Ea: -1087840.0000000005}
-  Troe: {A: 0.7824, T3: 271.0, T1: 2755.0, T2: 6570.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2O(15) + H(4) (+M) <=> CH2OH(18) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 1.2700000000000002e+26, b: -4.82, Ea: 27321520.0}
-  high-P-rate-constant: {A: 540000000.0000001, b: 0.454, Ea: 15062400.000000004}
-  Troe: {A: 0.7187, T3: 103.00000000000001, T1: 1291.0, T2: 4160.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2O(15) + H(4) (+M) <=> CH3O(19) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 2.2000000000000006e+24, b: -4.8, Ea: 23263040.0}
-  high-P-rate-constant: {A: 540000000.0000001, b: 0.454, Ea: 10878400.000000002}
-  Troe: {A: 0.758, T3: 94.0, T1: 1555.0, T2: 4200.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2OH(18) + H(4) (+M) <=> CH3OH(20) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 4.360000000000001e+25, b: -4.65, Ea: 21254720.0}
-  high-P-rate-constant: {A: 1055000000.0000002, b: 0.5, Ea: 359824.0}
-  Troe: {A: 0.6, T3: 100.0, T1: 90000.0, T2: 10000.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3O(19) + H(4) (+M) <=> CH3OH(20) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 4.660000000000001e+35, b: -7.44, Ea: 58910720.0}
-  high-P-rate-constant: {A: 2430000000.0000005, b: 0.515, Ea: 209200.00000000003}
-  Troe: {A: 0.7, T3: 100.0, T1: 90000.0, T2: 10000.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H(21) + H(4) (+M) <=> C2H2(22) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 3.750000000000001e+27, b: -4.8, Ea: 7949600.000000001}
-  high-P-rate-constant: {A: 100000000000000.02, b: -1.0, Ea: 0.0}
-  Troe: {A: 0.6464, T3: 132.0, T1: 1315.0, T2: 5566.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H2(22) + H(4) (+M) <=> C2H3(24) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 3.8000000000000006e+34, b: -7.27, Ea: 30208480.0}
-  high-P-rate-constant: {A: 5600000000.000001, b: 0.0, Ea: 10041600.0}
-  Troe: {A: 0.7507, T3: 98.50000000000001, T1: 1302.0, T2: 4167.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H3(24) + H(4) (+M) <=> C2H4(26) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 1.4000000000000004e+24, b: -3.86, Ea: 13890880.000000004}
-  high-P-rate-constant: {A: 6080000000.000001, b: 0.27, Ea: 1171520.0}
-  Troe: {A: 0.782, T3: 207.49999999999997, T1: 2663.0, T2: 6095.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H4(26) + H(4) (+M) <=> C2H5(27) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 6.0000000000000005e+35, b: -7.62, Ea: 29162480.0}
-  high-P-rate-constant: {A: 540000000.0000001, b: 0.454, Ea: 7614880.000000001}
-  Troe: {A: 0.9753, T3: 209.99999999999997, T1: 983.9999999999999, T2: 4374.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H5(27) + H(4) (+M) <=> ethane(1) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 1.9900000000000005e+35, b: -7.08, Ea: 27970040.0}
-  high-P-rate-constant: {A: 521000000000000.06, b: -0.99, Ea: 6610720.0}
-  Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CO(10) + H2(3) (+M) <=> CH2O(15) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 5.07e+21, b: -3.42, Ea: 352920400.0}
-  high-P-rate-constant: {A: 43000.00000000001, b: 1.5, Ea: 333046400.0}
-  Troe: {A: 0.932, T3: 197.00000000000003, T1: 1540.0, T2: 10300.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: 2 OH(5) (+M) <=> H2O2(8) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 2300000000000.0005, b: -0.9, Ea: -7112800.0}
-  high-P-rate-constant: {A: 74000000000.00002, b: -0.37, Ea: 0.0}
-  Troe: {A: 0.7346, T3: 94.0, T1: 1756.0, T2: 5182.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH3(14) + OH(5) (+M) <=> CH3OH(20) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 4.000000000000001e+30, b: -5.92, Ea: 13137760.0}
-  high-P-rate-constant: {A: 2790000000000000.5, b: -1.43, Ea: 5564720.0}
-  Troe: {A: 0.412, T3: 195.0, T1: 5900.0, T2: 6394.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH(9) + CO(10) (+M) <=> HCCO(23) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 2.6900000000000003e+22, b: -3.74, Ea: 8100224.000000001}
-  high-P-rate-constant: {A: 50000000000.00001, b: 0.0, Ea: 0.0}
-  Troe: {A: 0.5757, T3: 237.00000000000003, T1: 1652.0, T2: 5069.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(11) + CO(10) (+M) <=> CH2CO(25) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 2.6900000000000006e+27, b: -5.11, Ea: 29685480.0}
-  high-P-rate-constant: {A: 810000000.0000001, b: 0.5, Ea: 18869840.000000004}
-  Troe: {A: 0.5907, T3: 275.0, T1: 1226.0, T2: 5185.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2(S)(13) + H2O(28) (+M) <=> CH3OH(20) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 1.88e+32, b: -6.36, Ea: 21087360.0}
-  high-P-rate-constant: {A: 482000000000000.06, b: -1.16, Ea: 4790680.000000001}
-  Troe: {A: 0.6027, T3: 208.0, T1: 3921.9999999999995, T2: 10180.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: 2 CH3(14) (+M) <=> ethane(1) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 3.400000000000001e+35, b: -7.03, Ea: 11556208.000000002}
-  high-P-rate-constant: {A: 67700000000000.01, b: -1.18, Ea: 2736336.000000001}
-  Troe: {A: 0.619, T3: 73.2, T1: 1180.0, T2: 9999.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H4(26) (+M) <=> C2H2(22) + H2(3) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 1.5800000000000006e+48, b: -9.3, Ea: 409195200.0}
-  high-P-rate-constant: {A: 8000000000000.0, b: 0.44, Ea: 363045680.00000006}
-  Troe: {A: 0.7345, T3: 180.0, T1: 1035.0, T2: 5417.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH(9) + H2(3) (+M) <=> CH3(14) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 4.820000000000001e+19, b: -2.8, Ea: 2468560.0000000005}
-  high-P-rate-constant: {A: 1970000000.0000002, b: 0.43, Ea: -1548080.0000000002}
-  Troe: {A: 0.578, T3: 122.0, T1: 2535.0, T2: 9365.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: CH2CO(25) + H(4) (+M) <=> CH2CHO(31) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 1.0120000000000002e+36, b: -7.63, Ea: 16125136.000000002}
-  high-P-rate-constant: {A: 486500000.00000006, b: 0.422, Ea: -7342920.0}
-  Troe: {A: 0.465, T3: 201.0, T1: 1772.9999999999998, T2: 5333.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: C2H5(27) + CH3(14) (+M) <=> C3H8(33) (+M)
-  type: falloff
-  low-P-rate-constant: {A: 2.7100000000000003e+68, b: -16.82, Ea: 54663960.00000001}
-  high-P-rate-constant: {A: 9430000000.000002, b: 0.0, Ea: 0.0}
-  Troe: {A: 0.1527, T3: 291.0, T1: 2742.0, T2: 7748.0}
-  efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0,
-    Ar: 0.7}
-  note: 'Library reaction: GRI-Mech3.0'
-- equation: H(4) + HO2(6) <=> H2O2(8)
-  rate-constant: {A: 5250690.0, b: 1.27262, Ea: 0.0}
-  note: 'Template reaction: R_Recombination | Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O
-    in family R_Recombination.'
-- equation: CH(9) + H(4) <=> CH2(S)(13)
-  rate-constant: {A: 53700000000.0, b: 0.15395, Ea: 0.0}
-  note: 'Template reaction: R_Recombination | Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O
-    in family R_Recombination.'
-- equation: H(4) + HCCO(23) <=> CH2CO(25)
-  rate-constant: {A: 11386000000.0, b: 0.308956, Ea: 0.0}
-  note: 'Template reaction: R_Recombination | Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R
-    in family R_Recombination.'
-- equation: C2H(21) + OH(5) <=> HCCOH(30)
-  rate-constant: {A: 77000000000.0, b: 4.95181e-08, Ea: 0.0}
-  note: 'Template reaction: R_Recombination | Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R
-    in family R_Recombination.'
-- equation: H(4) + HCCO(23) <=> HCCOH(30)
-  rate-constant: {A: 2805150000.0, b: 0.314888, Ea: 0.0}
-  note: 'Template reaction: R_Recombination | Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O
-    in family R_Recombination.'
-- equation: CH3(14) + HCO(12) <=> CH3CHO(32)
-  rate-constant: {A: 18100000000.000004, b: 0.0, Ea: 0.0}
-  note: 'Template reaction: R_Recombination | Matched reaction 71 CH3 + CHO <=> C2H4O
-    in R_Recombination/training; This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O];
-    family: R_Recombination'
-- equation: CH2CHO(31) + H(4) <=> CH3CHO(32)
-  rate-constant: {A: 78286700000.0, b: 0.0631113, Ea: 0.0}
-  note: 'Template reaction: R_Recombination | Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN
-    in family R_Recombination.'
-- equation: 2 CH(9) <=> C2H2(22)
-  rate-constant: {A: 99813000.0, b: 0.610916, Ea: 0.0}
-  note: 'Template reaction: R_Recombination | Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing
-    in family R_Recombination.'
diff --git a/test/rmgpy/test_data/yaml_writer_data/cantera2/from_main_test.yaml b/test/rmgpy/test_data/yaml_writer_data/cantera2/from_main_test.yaml
deleted file mode 100644
index 38930866a9..0000000000
--- a/test/rmgpy/test_data/yaml_writer_data/cantera2/from_main_test.yaml
+++ /dev/null
@@ -1,1255 +0,0 @@
-description: RMG-Py Generated Mechanism
-generator: 'RMG-Py CanteraWriter2 at /Users/daniellelucey/RMG-Py/rmgpy/yaml_cantera2.py
-  (git commit: 063b6b0)'
-cantera-version: '3.1'
-units: {length: m, time: s, quantity: mol, activation-energy: J/mol}
-elements:
-- {symbol: D, atomic-weight: 2.014101715758443}
-- {symbol: T, atomic-weight: 3.0160490423440933}
-- {symbol: CI, atomic-weight: 13.003353960812092}
-- {symbol: OI, atomic-weight: 17.999159172177315}
-- {symbol: X, atomic-weight: 195.083}
-phases:
-- name: gas
-  thermo: ideal-gas
-  elements: [Ar, Br, C, CI, Cl, D, F, H, He, I, N, Ne, O, OI, S, Si, T, X]
-  species: [N2, Ar, He, Ne, ethane(1), O(2), H2(3), H(4), OH(5), HO2(6), O2(7), H2O2(8),
-    CH(9), CO(10), CH2(11), HCO(12), CH2(S)(13), CH3(14), CH2O(15), CH4(16), CO2(17),
-    CH2OH(18), CH3O(19), CH3OH(20), C2H(21), C2H2(22), HCCO(23), C2H3(24), CH2CO(25),
-    C2H4(26), C2H5(27), H2O(28), C(29), HCCOH(30), CH2CHO(31), CH3CHO(32), C3H8(33)]
-  kinetics: gas
-  transport: mixture-averaged
-  state: {T: 300.0, P: 1 atm}
-species:
-- name: ethane(1)
-  composition: {H: 6, C: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 954.5165316630638, 5000.0]
-    data:
-    - [3.7803274333291164, -0.003242536810039668, 5.523771743952032e-05, -6.385765657832756e-08,
-      2.286350154835937e-11, -11620.34056878642, 5.2103625138745535]
-    - [4.589857356655155, 0.01415072957994417, -4.759595608783751e-06, 8.602881051327119e-10,
-      -6.21711500823632e-14, -12721.776270468992, -3.617537540469888]
-    note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 252.30104810022812, diameter: 4.3020000000000005,
-    rotational-relaxation: 1.5, note: GRI-Mech}
-- name: O(2)
-  composition: {O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 3937.4317070531474, 5000.0]
-    data:
-    - [2.500000000007047, -4.355965157936201e-14, 6.018702929241786e-17, -2.722301540443986e-20,
-      3.793163699805646e-24, 29230.24412855015, 5.126164272659162]
-    - [2.5000003378922293, -3.234537149837559e-10, 1.1570635152611676e-13, -1.832787034677946e-17,
-      1.0844882370603103e-21, 29230.243847087564, 5.126162159943312]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: atom, well-depth: 80.00026940977129, diameter: 2.7500000000000004,
-    note: GRI-Mech}
-- name: H2(3)
-  composition: {H: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1959.0704060489752, 5000.0]
-    data:
-    - [3.4353639487680128, 0.0002127118156028557, -2.7862835897145624e-07, 3.402697677898988e-10,
-      -7.760384389606823e-14, -1031.3598307378923, -3.9084166738022317]
-    - [2.788183431931728, 0.0005876180754751174, 1.5902112168376917e-07, -5.527605114100645e-11,
-      4.343266442811977e-15, -596.1546540947348, 0.11262832427188434]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: linear, well-depth: 38.00012796964137, diameter: 2.92,
-    polarizability: 0.7900000000000004, rotational-relaxation: 280.0, note: GRI-Mech}
-- name: H(4)
-  composition: {H: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 3937.4317070531474, 5000.0]
-    data:
-    - [2.500000000007047, -4.355965157936201e-14, 6.018702929241786e-17, -2.722301540443986e-20,
-      3.793163699805646e-24, 25474.217768728387, -0.4449728963637201]
-    - [2.5000003378922293, -3.234537149837559e-10, 1.1570635152611676e-13, -1.832787034677946e-17,
-      1.0844882370603103e-21, 25474.2174872658, -0.4449750090795722]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: atom, well-depth: 145.00018762466215, diameter: 2.0500000000000003,
-    note: GRI-Mech}
-- name: OH(5)
-  composition: {H: 1, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1145.7521011170168, 5000.0]
-    data:
-    - [3.514568038834053, 2.9277405618225407e-05, -5.32163500292442e-07, 1.0194904372190674e-09,
-      -3.859452377917145e-13, 3414.25419726746, 2.104348847447872]
-    - [3.071939833652634, 0.0006040156545295, -1.3978269107817313e-08, -2.1344615084426844e-11,
-      2.4806570047627186e-15, 3579.3867548969656, 4.577999949781534]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: linear, well-depth: 80.00026940977129, diameter: 2.7500000000000004,
-    note: GRI-Mech}
-- name: HO2(6)
-  composition: {H: 1, O: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 932.1587116923824, 5000.0]
-    data:
-    - [4.045943172132462, -0.001734626698454687, 1.0376573386756708e-05, -1.0220143747577855e-08,
-      3.3490365122259157e-12, -986.754171996653, 4.635818986467584]
-    - [3.210243785202328, 0.0036794108355443496, -1.2770104000866958e-06, 2.1804398774112111e-10,
-      -1.4633687091481033e-14, -910.3706242716864, 8.182889562642405]
-    note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH) + radical(HOOJ)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 107.40032560095216, diameter: 3.458000000000001,
-    rotational-relaxation: 1.0, note: GRI-Mech}
-- name: O2(7)
-  composition: {O: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1074.5559874666221, 5000.0]
-    data:
-    - [3.5373217113695397, -0.0012157081866178787, 5.3161744753665525e-06, -4.894429543084893e-09,
-      1.4584485293487145e-12, -1038.5884568564704, 4.6836844075736]
-    - [3.1538247849326697, 0.001678037130877558, -7.699705205295331e-07, 1.5127459750571054e-10,
-      -1.0878170489110307e-14, -1040.8190172537113, 6.167535803814269]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: linear, well-depth: 107.40032560095216, diameter: 3.458000000000001,
-    polarizability: 1.6000000000000008, rotational-relaxation: 3.8, note: GRI-Mech}
-- name: H2O2(8)
-  composition: {H: 2, O: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 908.8554823511466, 5000.0]
-    data:
-    - [3.73137614050705, 0.003350482514942175, 9.351187533876275e-06, -1.5211168513411492e-08,
-      6.416412701320585e-12, -17721.171582843155, 5.459044225733844]
-    - [5.415737793495593, 0.0026101678952029977, -4.399430439107962e-07, 4.912101201717723e-11,
-      -3.3529149506348695e-15, -18302.932441143923, -4.022205933495868]
-    note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 107.40032560095216, diameter: 3.458000000000001,
-    rotational-relaxation: 3.8, note: GRI-Mech}
-- name: CH(9)
-  composition: {H: 1, C: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 926.5000868614704, 5000.0]
-    data:
-    - [4.114884169085687, -0.0003610608257374108, -6.347367058134333e-06, 1.0588806976351849e-08,
-      -4.570581724984619e-12, 75083.85534754528, 1.612693511378359]
-    - [2.3397304757095996, 0.0017585841964054565, -8.029181981027698e-07, 1.4045776206801416e-10,
-      -8.474993553681503e-15, 75650.7519481187, 11.325457559946967]
-    note: 'Thermo library: primaryThermoLibrary + radical(Cs_P)'
-  transport: {model: gas, geometry: linear, well-depth: 80.00026940977129, diameter: 2.7500000000000004,
-    note: GRI-Mech}
-- name: CO(10)
-  composition: {C: 1, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1571.635577343377, 5000.0]
-    data:
-    - [3.5683800484025916, -0.0008521262670226395, 2.4891796966658126e-06, -1.5633120860143723e-09,
-      3.135957994412226e-13, -14284.2549422392, 3.579121538053434]
-    - [2.9130626306424436, 0.0016465842199386833, -6.886180363700936e-07, 1.2103804382683996e-10,
-      -7.840232784477964e-15, -14180.882416118407, 6.710481156838912]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: linear, well-depth: 98.10027624123336, diameter: 3.6500000000000004,
-    polarizability: 1.9500000000000008, rotational-relaxation: 1.8, note: GRI-Mech}
-- name: CH2(11)
-  composition: {H: 2, C: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1104.6267239631795, 5000.0]
-    data:
-    - [4.0119238173266885, -0.00015497815596776285, 3.262976760818217e-06, -2.4042168549424923e-09,
-      5.694963373961063e-13, 45867.680222863884, 0.5332007195283763]
-    - [3.149833606344721, 0.0029667430594348385, -9.760561249263692e-07, 1.5411534787212476e-10,
-      -9.503386955575038e-15, 46058.13913461232, 4.778078110804035]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: nonlinear, well-depth: 144.00072548202698, diameter: 3.8,
-    note: GRI-Mech}
-- name: HCO(12)
-  composition: {H: 1, C: 1, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1565.7120792018852, 5000.0]
-    data:
-    - [4.356024400619503, -0.003470912211025233, 1.2566525897003503e-05, -9.994991807684093e-09,
-      2.278917370374692e-12, 3995.7703318779218, 2.751111427914028]
-    - [4.618520755148811, 0.005044772485178862, -4.392513089795063e-06, 9.733048740473051e-10,
-      -7.074534554082162e-14, 2787.582246997859, -2.2287435033652683]
-    note: 'Thermo group additivity estimation: group(Cds-OdHH) + radical(HCdsJO)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 498.001556803607, diameter: 3.5900000000000007,
-    note: GRI-Mech}
-- name: CH2(S)(13)
-  composition: {H: 2, C: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1442.3580101782086, 5000.0]
-    data:
-    - [4.102643682622427, -0.0014406835121726618, 5.450688287473449e-06, -3.5800194681993524e-09,
-      7.561924806653407e-13, 50400.57849602855, -0.4117655884033766]
-    - [2.6264740273422635, 0.003947629223585963, -1.4992413415313327e-06, 2.545391499915196e-10,
-      -1.629558318782858e-14, 50691.75316398369, 6.783790698934837]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: nonlinear, well-depth: 144.00072548202698, diameter: 3.8,
-    note: GRI-Mech}
-- name: CH3(14)
-  composition: {H: 3, C: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1337.627303178629, 5000.0]
-    data:
-    - [3.915467627996589, 0.001841543038966437, 3.4874181471700314e-06, -3.327476648677652e-09,
-      8.499570768410386e-13, 16285.639371722482, 0.3517414228537716]
-    - [3.5414572225301972, 0.004767868738173273, -1.8214844677356902e-06, 3.2887663334895645e-10,
-      -2.2254563074621602e-14, 16223.958038756007, 1.660351193289797]
-    note: 'Thermo library: primaryThermoLibrary + radical(CH3)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 144.00072548202698, diameter: 3.8,
-    note: GRI-Mech}
-- name: CH2O(15)
-  composition: {H: 2, C: 1, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1402.2848955097152, 5000.0]
-    data:
-    - [4.322893745207224, -0.005063249479937248, 2.1515495168109833e-05, -1.76520795881397e-08,
-      4.3181303801961645e-12, -14278.956366088585, 2.3924335479025562]
-    - [3.1799898971516543, 0.00955593266295388, -6.272986551368634e-06, 1.3355389892308e-09,
-      -9.68405406001952e-14, -15075.245773494298, 4.310542416920189]
-    note: 'Thermo group additivity estimation: group(Cds-OdHH)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 498.001556803607, diameter: 3.5900000000000007,
-    rotational-relaxation: 2.0, note: GRI-Mech}
-- name: CH4(16)
-  composition: {H: 4, C: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1084.1178897101286, 5000.0]
-    data:
-    - [4.205416684633066, -0.005355590254627177, 2.511238250111796e-05, -2.137635320163276e-08,
-      5.9752670131915595e-12, -10161.943368029231, -0.9212844871470729]
-    - [0.9082573996547298, 0.011454099528933412, -4.571746006222714e-06, 8.291934667300837e-10,
-      -5.66316365457203e-14, -9719.970790335326, 13.993141571614126]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: nonlinear, well-depth: 141.400440100105, diameter: 3.746000000000001,
-    polarizability: 2.6000000000000014, rotational-relaxation: 13.0, note: GRI-Mech}
-- name: CO2(17)
-  composition: {C: 1, O: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 988.874846895476, 5000.0]
-    data:
-    - [3.278622967759262, 0.002741382373989827, 7.161238132337091e-06, -1.0803389384388666e-08,
-      4.1431045806313505e-12, -48470.314952383545, 5.979323504737395]
-    - [4.546050274062975, 0.002919210558291122, -1.1548821046550818e-06, 2.276642852647346e-10,
-      -1.7091875765043676e-14, -48980.34041889094, -1.4324910236617816]
-    note: 'Thermo group additivity estimation: missing(O2d-Cdd) + missing(O2d-Cdd)
-      + group(Cdd-OdOd)'
-  transport: {model: gas, geometry: linear, well-depth: 244.00106224424113, diameter: 3.763,
-    polarizability: 2.650000000000001, rotational-relaxation: 2.1, note: GRI-Mech}
-- name: CH2OH(18)
-  composition: {H: 3, C: 1, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 895.0163946403012, 5000.0]
-    data:
-    - [3.711740249971209, 0.0019311457977334778, 2.123385699735588e-05, -3.031528812969471e-08,
-      1.2487574647076677e-11, -4007.4592181376324, 7.292020622080347]
-    - [6.056318547324978, 0.0030217036257262145, 1.723010962975875e-08, -6.963233382451129e-11,
-      5.182581927964743e-15, -4890.513428418116, -6.34776466810346]
-    note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH) +
-      radical(CsJOH)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 417.00182525120056, diameter: 3.690000000000001,
-    dipole: 1.7000000000000006, rotational-relaxation: 2.0, note: GRI-Mech}
-- name: CH3O(19)
-  composition: {H: 3, C: 1, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 916.8968434206298, 5000.0]
-    data:
-    - [4.0013327502495155, -0.004156526476422401, 3.263426883212575e-05, -3.7110180766619686e-08,
-      1.3570166892492088e-11, -6.151515491093088, 6.8138019013791435]
-    - [4.016294811471149, 0.006268007893365234, -1.5806074006739916e-06, 2.445890523709642e-10,
-      -1.70322515470223e-14, -449.83419135504226, 4.338398992219582]
-    note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH) +
-      radical(H3COJ)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 417.00182525120056, diameter: 3.690000000000001,
-    dipole: 1.7000000000000006, rotational-relaxation: 2.0, note: GRI-Mech}
-- name: CH3OH(20)
-  composition: {H: 4, C: 1, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 952.1389545704913, 5000.0]
-    data:
-    - [3.8949619311009682, -0.0007713539892289695, 2.6475518384892784e-05, -2.917936605714971e-08,
-      1.0083471431111355e-11, -26335.854771452, 6.364759035632583]
-    - [3.138078144441756, 0.010354206693580961, -3.5695733697248403e-06, 6.222867410402885e-10,
-      -4.278055990314069e-14, -26551.895548904657, 8.087778812494083]
-    note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 481.802091582003, diameter: 3.626000000000001,
-    rotational-relaxation: 1.0, note: GRI-Mech}
-- name: C2H(21)
-  composition: {H: 1, C: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1076.5707431623787, 5000.0]
-    data:
-    - [3.038526076764681, 0.011544971712654409, -2.1326577630156857e-05, 1.8193498854298534e-08,
-      -5.415989423373292e-12, 66398.01423981925, 5.966772314365718]
-    - [4.0084898009954175, 0.0020681108532139827, 6.052628413041129e-08, -1.1771428006220733e-10,
-      1.2928664540905204e-14, 66529.5066627588, 2.796357444487442]
-    note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH) + radical(Acetyl)'
-  transport: {model: gas, geometry: linear, well-depth: 209.00064369691785, diameter: 4.1000000000000005,
-    rotational-relaxation: 2.5, note: GRI-Mech}
-- name: C2H2(22)
-  composition: {H: 2, C: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 888.6312703495089, 5000.0]
-    data:
-    - [3.035741541159452, 0.007712463869898586, 2.5346473132966697e-06, -1.0812907257939146e-08,
-      5.507378740942841e-12, 25852.644572333335, 4.544633504234925]
-    - [5.762059744831072, 0.002371561933486471, -1.495673463818596e-07, -2.1919166811126934e-11,
-      2.218103671549502e-15, 25094.44423800569, -9.826166661316744]
-    note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH)'
-  transport: {model: gas, geometry: linear, well-depth: 209.00064369691785, diameter: 4.1000000000000005,
-    rotational-relaxation: 2.5, note: GRI-Mech}
-- name: HCCO(23)
-  composition: {H: 1, C: 2, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 936.0638710543434, 5000.0]
-    data:
-    - [3.4564741766825713, 0.010572846175575629, -7.359888529672018e-06, 7.973614621605504e-10,
-      8.64535565921129e-13, 22595.687980009596, 7.094959264554976]
-    - [5.998100816612723, 0.0031448048531052264, -9.578070191018402e-07, 1.5562256617433557e-10,
-      -1.0430952759847218e-14, 21969.466304795515, -5.802337182407708]
-    note: 'Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH)
-      + missing(Cdd-CdO2d) + radical(Cds_P)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 150.00110650441783, diameter: 2.500000000000001,
-    rotational-relaxation: 1.0, note: GRI-Mech}
-- name: C2H3(24)
-  composition: {H: 3, C: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 931.9620386849122, 5000.0]
-    data:
-    - [3.9067052224888306, -0.004062407608381454, 3.867799265691756e-05, -4.629762490027485e-08,
-      1.729003139946922e-11, 34797.178267497635, 6.097890545879522]
-    - [5.447966243943666, 0.004983560085949153, -1.0882069947704135e-06, 1.798371274522559e-10,
-      -1.4509613313229812e-14, 33829.77433382413, -4.878086417352228]
-    note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH)
-      + radical(Cds_P)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 209.00064369691785, diameter: 4.1000000000000005,
-    rotational-relaxation: 1.0, note: GRI-Mech}
-- name: CH2CO(25)
-  composition: {H: 2, C: 2, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 956.6689491705725, 5000.0]
-    data:
-    - [3.5274804055011524, 0.007083486242205215, 9.177900378006544e-06, -1.6426489708137257e-08,
-      6.711635150789706e-12, -7123.942382209249, 5.743734168371629]
-    - [5.764889204717002, 0.005965697671832553, -1.9849265041966017e-06, 3.5275927958549083e-10,
-      -2.5163174396771523e-14, -7928.975322079587, -6.92142788806353]
-    note: 'Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH)
-      + missing(Cdd-CdO2d)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 436.0012277388149, diameter: 3.9700000000000006,
-    rotational-relaxation: 2.0, note: GRI-Mech}
-- name: C2H4(26)
-  composition: {H: 4, C: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 940.418247087086, 5000.0]
-    data:
-    - [3.9798415026745158, -0.007576795695064226, 5.5301749021260425e-05, -6.36282467356439e-08,
-      2.3179461952714415e-11, 5077.456720344708, 4.0458828180531095]
-    - [5.202685599067635, 0.00782495932129625, -2.127146740857326e-06, 3.797651593095124e-10,
-      -2.9473306602423246e-14, 3936.4075648915114, -6.622380040353341]
-    note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 280.80075319274636, diameter: 3.9710000000000005,
-    rotational-relaxation: 1.5, note: GRI-Mech}
-- name: C2H5(27)
-  composition: {H: 5, C: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 900.3134894489242, 5000.0]
-    data:
-    - [3.821836273781996, -0.0034336085398177577, 5.0925745698192944e-05, -6.202118789954702e-08,
-      2.3707347111588728e-11, 13066.012891898954, 7.61643257724655]
-    - [5.156208306185573, 0.009431226276708927, -1.8194603109290526e-06, 2.2119584928108884e-10,
-      -1.434813619419196e-14, 12064.082793230154, -2.910983837429268]
-    note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) +
-      radical(CCJ)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 252.30104810022812, diameter: 4.3020000000000005,
-    rotational-relaxation: 1.5, note: GRI-Mech}
-- name: H2O(28)
-  composition: {H: 2, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1130.229527376887, 5000.0]
-    data:
-    - [4.0576350324382435, -0.0007879268259766038, 2.908745359555667e-06, -1.4751533432712154e-09,
-      2.128292857644156e-13, -30281.58660142529, -0.31136116480217385]
-    - [2.8432560092133228, 0.0027510764450291783, -7.81026468417208e-07, 1.072424842465603e-10,
-      -5.79382842272479e-15, -29958.615252484073, 5.910388340788128]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: nonlinear, well-depth: 572.4019516813576, diameter: 2.6050000000000004,
-    dipole: 1.8440000000000003, rotational-relaxation: 4.0, note: GRI-Mech}
-- name: C(29)
-  composition: {C: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 3937.4317070531474, 5000.0]
-    data:
-    - [2.500000000007047, -4.355965157936201e-14, 6.018702929241786e-17, -2.722301540443986e-20,
-      3.793163699805646e-24, 85474.52470343211, 3.6597842066730095]
-    - [2.5000003378922293, -3.234537149837559e-10, 1.1570635152611676e-13, -1.832787034677946e-17,
-      1.0844882370603103e-21, 85474.52442196952, 3.659782093957159]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: atom, well-depth: 71.40020436655509, diameter: 3.2980000000000005,
-    note: GRI-Mech}
-- name: HCCOH(30)
-  composition: {H: 2, C: 2, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1009.8708057502912, 5000.0]
-    data:
-    - [3.304087973229727, 0.01250248485622879, -3.7951924250664015e-06, -4.463122728730499e-09,
-      2.6631496728579284e-12, 8782.035556651996, 7.197180637326219]
-    - [6.712469069000979, 0.005148306955083985, -2.0007699389212864e-06, 3.78815894942322e-10,
-      -2.740886117401159e-14, 7780.2296193740285, -10.831455133638801]
-    note: 'Thermo group additivity estimation: group(O2s-CtH) + group(Ct-CtOs) + group(Ct-CtH)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 436.0012277388149, diameter: 3.9700000000000006,
-    rotational-relaxation: 2.0, note: GRI-Mech}
-- name: CH2CHO(31)
-  composition: {H: 3, C: 2, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 914.2116020861831, 5000.0]
-    data:
-    - [3.347196840427565, 0.0012872740814258146, 5.399868121989472e-05, -7.841438689681067e-08,
-      3.240855021277469e-11, -2992.8460602521013, 8.972932135895645]
-    - [11.726019036050477, -0.0014734544263003628, 2.9073446308875385e-06, -5.969827568656105e-10,
-      3.702693978288885e-14, -5941.484167993394, -38.44636767007471]
-    note: 'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH)
-      + group(Cds-CdsHH) + radical(C=COJ)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 436.0012277388149, diameter: 3.9700000000000006,
-    rotational-relaxation: 2.0, note: GRI-Mech}
-- name: CH3CHO(32)
-  composition: {H: 4, C: 2, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 984.197680603768, 5000.0]
-    data:
-    - [3.7007899203288224, 0.00038782542085882675, 3.8692905312513264e-05, -4.524473009262779e-08,
-      1.5885930165726808e-11, -21380.908380185487, 9.13562173300882]
-    - [4.588891681956185, 0.012889376676989747, -4.915021813955812e-06, 9.26508715798075e-10,
-      -6.710116145936973e-14, -22336.013760155674, 0.9010890403489865]
-    note: 'Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 436.0012277388149, diameter: 3.9700000000000006,
-    rotational-relaxation: 2.0, note: GRI-Mech}
-- name: C3H8(33)
-  composition: {H: 8, C: 3}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 986.5783141978117, 5000.0]
-    data:
-    - [3.052552781024803, 0.0125100989428809, 3.7938058095217115e-05, -5.120145693587291e-08,
-      1.8706167044773312e-11, -14454.176212770122, 10.067292928454926]
-    - [5.9132148512337706, 0.021876166894657482, -8.176557517977191e-06, 1.4985333815155727e-09,
-      -1.0599036819008721e-13, -16038.899994267074, -8.865844996334646]
-    note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH)
-      + group(Cs-CsHHH)'
-  transport: {model: gas, geometry: nonlinear, well-depth: 266.8010668626943, diameter: 4.982000000000001,
-    rotational-relaxation: 1.0, note: GRI-Mech}
-- name: N2
-  composition: {N: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [200.0, 1000.0, 6000.0]
-    data:
-    - [3.53101, -0.000123661, -5.02999e-07, 2.43531e-09, -1.40881e-12, -1046.98, 2.96747]
-    - [2.95258, 0.0013969, -4.92632e-07, 7.8601e-11, -4.60755e-15, -923.949, 5.87189]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: linear, well-depth: 97.53030619382686, diameter: 3.621000000000001,
-    polarizability: 1.760000000000001, rotational-relaxation: 4.0, note: GRI-Mech}
-- name: Ar
-  composition: {Ar: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [200.0, 1000.0, 6000.0]
-    data:
-    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967]
-    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: atom, well-depth: 136.50054988458677, diameter: 3.3300000000000005,
-    note: GRI-Mech}
-- name: He
-  composition: {He: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [200.0, 1000.0, 6000.0]
-    data:
-    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928724]
-    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928724]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: atom, well-depth: 10.2, diameter: 2.5760000000000005,
-    note: NOx2018}
-- name: Ne
-  composition: {Ne: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [200.0, 1000.0, 6000.0]
-    data:
-    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532]
-    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport: {model: gas, geometry: atom, well-depth: 148.6, diameter: 3.758, note: Epsilon
-      & sigma estimated with fixed Lennard Jones Parameters. This is the fallback
-      method! Try improving transport databases!}
-reactions:
-- equation: O(2) + H2(3) <=> H(4) + OH(5)
-  rate-constant: {A: 0.038700000000000005, b: 2.7, Ea: 26191.84}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + HO2(6) <=> O2(7) + OH(5)
-  rate-constant: {A: 20000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + H2O2(8) <=> OH(5) + HO2(6)
-  rate-constant: {A: 9.63, b: 2.0, Ea: 16736.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CH(9) <=> H(4) + CO(10)
-  rate-constant: {A: 57000000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CH2(11) <=> H(4) + HCO(12)
-  rate-constant: {A: 80000000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CH2(S)(13) <=> H2(3) + CO(10)
-  rate-constant: {A: 15000000.000000002, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CH2(S)(13) <=> H(4) + HCO(12)
-  rate-constant: {A: 15000000.000000002, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CH3(14) <=> H(4) + CH2O(15)
-  rate-constant: {A: 50600000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CH4(16) <=> OH(5) + CH3(14)
-  rate-constant: {A: 1020.0000000000001, b: 1.5, Ea: 35982.4}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + HCO(12) <=> OH(5) + CO(10)
-  rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + HCO(12) <=> H(4) + CO2(17)
-  rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CH2O(15) <=> OH(5) + HCO(12)
-  rate-constant: {A: 39000000.00000001, b: 0.0, Ea: 14811.36}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CH2OH(18) <=> OH(5) + CH2O(15)
-  rate-constant: {A: 10000000.000000002, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CH3O(19) <=> OH(5) + CH2O(15)
-  rate-constant: {A: 10000000.000000002, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CH3OH(20) <=> OH(5) + CH2OH(18)
-  rate-constant: {A: 0.38800000000000007, b: 2.5, Ea: 12970.4}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CH3OH(20) <=> OH(5) + CH3O(19)
-  rate-constant: {A: 0.13000000000000003, b: 2.5, Ea: 20920.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + C2H(21) <=> CO(10) + CH(9)
-  rate-constant: {A: 50000000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + C2H2(22) <=> H(4) + HCCO(23)
-  rate-constant: {A: 13.500000000000002, b: 2.0, Ea: 7949.6}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + C2H2(22) <=> OH(5) + C2H(21)
-  rate-constant: {A: 46000000000000.01, b: -1.41, Ea: 121126.8}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + C2H2(22) <=> CO(10) + CH2(11)
-  rate-constant: {A: 6.940000000000001, b: 2.0, Ea: 7949.6}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + C2H3(24) <=> H(4) + CH2CO(25)
-  rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + C2H4(26) <=> HCO(12) + CH3(14)
-  rate-constant: {A: 12.500000000000002, b: 1.83, Ea: 920.48}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + C2H5(27) <=> CH2O(15) + CH3(14)
-  rate-constant: {A: 22400000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + ethane(1) <=> OH(5) + C2H5(27)
-  rate-constant: {A: 89.80000000000001, b: 1.92, Ea: 23806.96}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + HCCO(23) <=> H(4) + CO(10) + CO(10)
-  rate-constant: {A: 100000000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CH2CO(25) <=> OH(5) + HCCO(23)
-  rate-constant: {A: 10000000.000000002, b: 0.0, Ea: 33472.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CH2CO(25) <=> CO2(17) + CH2(11)
-  rate-constant: {A: 1750000.0000000002, b: 0.0, Ea: 5648.400000000001}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + CO(10) <=> O(2) + CO2(17)
-  rate-constant: {A: 2500000.0000000005, b: 0.0, Ea: 199995.2}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + CH2O(15) <=> HO2(6) + HCO(12)
-  rate-constant: {A: 100000000.00000001, b: 0.0, Ea: 167360.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + O2(7) + H(4) <=> O2(7) + HO2(6)
-  rate-constant: {A: 20800000.000000004, b: -1.24, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + H(4) + H2O(28) <=> HO2(6) + H2O(28)
-  rate-constant: {A: 11260000.000000002, b: -0.76, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + H(4) <=> O(2) + OH(5)
-  rate-constant: {A: 26500000000.000004, b: -0.6707, Ea: 71299.54400000001}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + H(4) + H2(3) <=> H2(3) + H2(3)
-  rate-constant: {A: 90000.00000000001, b: -0.6, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + H(4) + H2O(28) <=> H2(3) + H2O(28)
-  rate-constant: {A: 60000000.00000001, b: -1.25, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + H(4) + CO2(17) <=> H2(3) + CO2(17)
-  rate-constant: {A: 550000000.0000001, b: -2.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + HO2(6) <=> O(2) + H2O(28)
-  rate-constant: {A: 3970000.0000000005, b: 0.0, Ea: 2807.464}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + HO2(6) <=> O2(7) + H2(3)
-  rate-constant: {A: 44800000.00000001, b: 0.0, Ea: 4468.512000000001}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + HO2(6) <=> OH(5) + OH(5)
-  rate-constant: {A: 84000000.00000001, b: 0.0, Ea: 2656.84}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + H2O2(8) <=> HO2(6) + H2(3)
-  rate-constant: {A: 12.100000000000001, b: 2.0, Ea: 21756.8}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + H2O2(8) <=> OH(5) + H2O(28)
-  rate-constant: {A: 10000000.000000002, b: 0.0, Ea: 15062.400000000001}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH(9) <=> H2(3) + C(29)
-  rate-constant: {A: 165000000.00000003, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH2(S)(13) <=> H2(3) + CH(9)
-  rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH4(16) <=> H2(3) + CH3(14)
-  rate-constant: {A: 660.0000000000001, b: 1.62, Ea: 45354.560000000005}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + HCO(12) <=> H2(3) + CO(10)
-  rate-constant: {A: 73400000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH2O(15) <=> H2(3) + HCO(12)
-  rate-constant: {A: 57.40000000000001, b: 1.9, Ea: 11472.528}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH2OH(18) <=> H2(3) + CH2O(15)
-  rate-constant: {A: 20000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH2OH(18) <=> OH(5) + CH3(14)
-  rate-constant: {A: 165000.00000000003, b: 0.65, Ea: -1188.256}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH2OH(18) <=> H2O(28) + CH2(S)(13)
-  rate-constant: {A: 32800000.000000004, b: -0.09, Ea: 2552.2400000000002}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH3O(19) <=> H(4) + CH2OH(18)
-  rate-constant: {A: 41.50000000000001, b: 1.63, Ea: 8050.0160000000005}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH3O(19) <=> H2(3) + CH2O(15)
-  rate-constant: {A: 20000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH3O(19) <=> OH(5) + CH3(14)
-  rate-constant: {A: 1500000.0000000002, b: 0.5, Ea: -460.24}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH3O(19) <=> H2O(28) + CH2(S)(13)
-  rate-constant: {A: 262000000.00000003, b: -0.23, Ea: 4476.88}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH3OH(20) <=> H2(3) + CH2OH(18)
-  rate-constant: {A: 17.000000000000004, b: 2.1, Ea: 20376.08}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH3OH(20) <=> H2(3) + CH3O(19)
-  rate-constant: {A: 4.200000000000001, b: 2.1, Ea: 20376.08}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + C2H3(24) <=> H2(3) + C2H2(22)
-  rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + C2H4(26) <=> H2(3) + C2H3(24)
-  rate-constant: {A: 1.3250000000000002, b: 2.53, Ea: 51212.16}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + C2H5(27) <=> H2(3) + C2H4(26)
-  rate-constant: {A: 2000000.0000000002, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + ethane(1) <=> H2(3) + C2H5(27)
-  rate-constant: {A: 115.00000000000001, b: 1.9, Ea: 31505.52}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + HCCO(23) <=> CO(10) + CH2(S)(13)
-  rate-constant: {A: 100000000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH2CO(25) <=> H2(3) + HCCO(23)
-  rate-constant: {A: 50000000.00000001, b: 0.0, Ea: 33472.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH2CO(25) <=> CO(10) + CH3(14)
-  rate-constant: {A: 11300000.000000002, b: 0.0, Ea: 14342.752}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + HCCOH(30) <=> H(4) + CH2CO(25)
-  rate-constant: {A: 10000000.000000002, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + H2(3) <=> H(4) + H2O(28)
-  rate-constant: {A: 216.00000000000003, b: 1.51, Ea: 14351.12}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + OH(5) <=> O(2) + H2O(28)
-  rate-constant: {A: 0.0357, b: 2.4, Ea: -8828.24}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + HO2(6) <=> O2(7) + H2O(28)
-  duplicate: true
-  rate-constant: {A: 14500000.000000002, b: 0.0, Ea: -2092.0}
-- equation: OH(5) + HO2(6) <=> O2(7) + H2O(28)
-  duplicate: true
-  rate-constant: {A: 5000000000.000001, b: 0.0, Ea: 72508.72}
-- equation: OH(5) + H2O2(8) <=> HO2(6) + H2O(28)
-  duplicate: true
-  rate-constant: {A: 2000000.0000000002, b: 0.0, Ea: 1786.568}
-- equation: OH(5) + H2O2(8) <=> HO2(6) + H2O(28)
-  duplicate: true
-  rate-constant: {A: 1700000000000.0002, b: 0.0, Ea: 123051.44}
-- equation: OH(5) + C(29) <=> H(4) + CO(10)
-  rate-constant: {A: 50000000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH(9) <=> H(4) + HCO(12)
-  rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH2(11) <=> H(4) + CH2O(15)
-  rate-constant: {A: 20000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH2(11) <=> H2O(28) + CH(9)
-  rate-constant: {A: 11.300000000000002, b: 2.0, Ea: 12552.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH2(S)(13) <=> H(4) + CH2O(15)
-  rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH3(14) <=> H2O(28) + CH2(11)
-  rate-constant: {A: 56.00000000000001, b: 1.6, Ea: 22677.280000000002}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH3(14) <=> H2O(28) + CH2(S)(13)
-  rate-constant: {A: 644000000000.0001, b: -1.34, Ea: 5928.728}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH4(16) <=> H2O(28) + CH3(14)
-  rate-constant: {A: 100.00000000000001, b: 1.6, Ea: 13054.08}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CO(10) <=> H(4) + CO2(17)
-  rate-constant: {A: 47.60000000000001, b: 1.228, Ea: 292.88}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + HCO(12) <=> H2O(28) + CO(10)
-  rate-constant: {A: 50000000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH2O(15) <=> H2O(28) + HCO(12)
-  rate-constant: {A: 3430.0000000000005, b: 1.18, Ea: -1870.248}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH2OH(18) <=> H2O(28) + CH2O(15)
-  rate-constant: {A: 5000000.000000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH3O(19) <=> H2O(28) + CH2O(15)
-  rate-constant: {A: 5000000.000000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH3OH(20) <=> H2O(28) + CH2OH(18)
-  rate-constant: {A: 1.4400000000000002, b: 2.0, Ea: -3514.56}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH3OH(20) <=> H2O(28) + CH3O(19)
-  rate-constant: {A: 6.300000000000001, b: 2.0, Ea: 6276.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + C2H(21) <=> H(4) + HCCO(23)
-  rate-constant: {A: 20000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + C2H2(22) <=> H(4) + CH2CO(25)
-  rate-constant: {A: 2.1800000000000005e-10, b: 4.5, Ea: -4184.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + C2H2(22) <=> H(4) + HCCOH(30)
-  rate-constant: {A: 0.5040000000000001, b: 2.3, Ea: 56484.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + C2H2(22) <=> H2O(28) + C2H(21)
-  rate-constant: {A: 33.7, b: 2.0, Ea: 58576.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + C2H2(22) <=> CO(10) + CH3(14)
-  rate-constant: {A: 4.830000000000001e-10, b: 4.0, Ea: -8368.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + C2H3(24) <=> H2O(28) + C2H2(22)
-  rate-constant: {A: 5000000.000000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + C2H4(26) <=> H2O(28) + C2H3(24)
-  rate-constant: {A: 3.6000000000000005, b: 2.0, Ea: 10460.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + ethane(1) <=> H2O(28) + C2H5(27)
-  rate-constant: {A: 3.5400000000000005, b: 2.12, Ea: 3640.08}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH2CO(25) <=> H2O(28) + HCCO(23)
-  rate-constant: {A: 7500000.000000001, b: 0.0, Ea: 8368.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: HO2(6) + HO2(6) <=> O2(7) + H2O2(8)
-  duplicate: true
-  rate-constant: {A: 130000.00000000001, b: 0.0, Ea: -6819.92}
-- equation: HO2(6) + HO2(6) <=> O2(7) + H2O2(8)
-  duplicate: true
-  rate-constant: {A: 420000000.00000006, b: 0.0, Ea: 50208.0}
-- equation: HO2(6) + CH2(11) <=> OH(5) + CH2O(15)
-  rate-constant: {A: 20000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: HO2(6) + CH3(14) <=> O2(7) + CH4(16)
-  rate-constant: {A: 1000000.0000000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: HO2(6) + CH3(14) <=> OH(5) + CH3O(19)
-  rate-constant: {A: 37800000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: HO2(6) + CO(10) <=> OH(5) + CO2(17)
-  rate-constant: {A: 150000000.00000003, b: 0.0, Ea: 98742.40000000001}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: HO2(6) + CH2O(15) <=> H2O2(8) + HCO(12)
-  rate-constant: {A: 5.6000000000000005, b: 2.0, Ea: 50208.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + C(29) <=> O(2) + CO(10)
-  rate-constant: {A: 58000000.00000001, b: 0.0, Ea: 2409.984}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: C(29) + CH2(11) <=> H(4) + C2H(21)
-  rate-constant: {A: 50000000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: C(29) + CH3(14) <=> H(4) + C2H2(22)
-  rate-constant: {A: 50000000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + CH(9) <=> O(2) + HCO(12)
-  rate-constant: {A: 67100000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H2(3) + CH(9) <=> H(4) + CH2(11)
-  rate-constant: {A: 108000000.00000001, b: 0.0, Ea: 13012.24}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H2O(28) + CH(9) <=> H(4) + CH2O(15)
-  rate-constant: {A: 5710000.000000001, b: 0.0, Ea: -3158.92}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH(9) + CH2(11) <=> H(4) + C2H2(22)
-  rate-constant: {A: 40000000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH(9) + CH3(14) <=> H(4) + C2H3(24)
-  rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH(9) + CH4(16) <=> H(4) + C2H4(26)
-  rate-constant: {A: 60000000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CO2(17) + CH(9) <=> CO(10) + HCO(12)
-  rate-constant: {A: 190000000.00000003, b: 0.0, Ea: 66073.728}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH(9) + CH2O(15) <=> H(4) + CH2CO(25)
-  rate-constant: {A: 94600000.00000001, b: 0.0, Ea: -2154.76}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH(9) + HCCO(23) <=> CO(10) + C2H2(22)
-  rate-constant: {A: 50000000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + CH2(11) <=> H(4) + OH(5) + CO(10)
-  rate-constant: {A: 5000000.000000001, b: 0.0, Ea: 6276.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H2(3) + CH2(11) <=> H(4) + CH3(14)
-  rate-constant: {A: 0.5000000000000001, b: 2.0, Ea: 30250.32}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH2(11) + CH2(11) <=> H2(3) + C2H2(22)
-  rate-constant: {A: 1600000000.0000002, b: 0.0, Ea: 49973.696}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH2(11) + CH3(14) <=> H(4) + C2H4(26)
-  rate-constant: {A: 40000000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH2(11) + CH4(16) <=> CH3(14) + CH3(14)
-  rate-constant: {A: 2.4600000000000004, b: 2.0, Ea: 34601.68}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH2(11) + HCCO(23) <=> CO(10) + C2H3(24)
-  rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + CH2(S)(13) <=> H(4) + OH(5) + CO(10)
-  rate-constant: {A: 28000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + CH2(S)(13) <=> H2O(28) + CO(10)
-  rate-constant: {A: 12000000.000000002, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H2(3) + CH2(S)(13) <=> H(4) + CH3(14)
-  rate-constant: {A: 70000000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H2O(28) + CH2(S)(13) <=> H2O(28) + CH2(11)
-  rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH2(S)(13) + CH3(14) <=> H(4) + C2H4(26)
-  rate-constant: {A: 12000000.000000002, b: 0.0, Ea: -2384.88}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH2(S)(13) + CH4(16) <=> CH3(14) + CH3(14)
-  rate-constant: {A: 16000000.000000002, b: 0.0, Ea: -2384.88}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CO(10) + CH2(S)(13) <=> CO(10) + CH2(11)
-  rate-constant: {A: 9000000.000000002, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CO2(17) + CH2(S)(13) <=> CO2(17) + CH2(11)
-  rate-constant: {A: 7000000.000000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CO2(17) + CH2(S)(13) <=> CO(10) + CH2O(15)
-  rate-constant: {A: 14000000.000000002, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH2(S)(13) + ethane(1) <=> CH3(14) + C2H5(27)
-  rate-constant: {A: 40000000.00000001, b: 0.0, Ea: -2301.2000000000003}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + CH3(14) <=> O(2) + CH3O(19)
-  rate-constant: {A: 35600000.00000001, b: 0.0, Ea: 127528.32}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + CH3(14) <=> OH(5) + CH2O(15)
-  rate-constant: {A: 2310000.0000000005, b: 0.0, Ea: 84997.96}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H2O2(8) + CH3(14) <=> HO2(6) + CH4(16)
-  rate-constant: {A: 0.024500000000000004, b: 2.47, Ea: 21673.120000000003}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH3(14) + CH3(14) <=> H(4) + C2H5(27)
-  rate-constant: {A: 6840000.000000001, b: 0.1, Ea: 44350.4}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: HCO(12) + CH3(14) <=> CO(10) + CH4(16)
-  rate-constant: {A: 26480000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH2O(15) + CH3(14) <=> HCO(12) + CH4(16)
-  rate-constant: {A: 0.0033200000000000005, b: 2.81, Ea: 24518.24}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH3(14) + CH3OH(20) <=> CH2OH(18) + CH4(16)
-  rate-constant: {A: 30.000000000000004, b: 1.5, Ea: 41588.96}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH3(14) + CH3OH(20) <=> CH3O(19) + CH4(16)
-  rate-constant: {A: 10.000000000000002, b: 1.5, Ea: 41588.96}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH3(14) + C2H4(26) <=> CH4(16) + C2H3(24)
-  rate-constant: {A: 0.22700000000000004, b: 2.0, Ea: 38492.8}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH3(14) + ethane(1) <=> CH4(16) + C2H5(27)
-  rate-constant: {A: 6.1400000000000015, b: 1.74, Ea: 43722.8}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H2O(28) + HCO(12) <=> H(4) + H2O(28) + CO(10)
-  rate-constant: {A: 1500000000000.0002, b: -1.0, Ea: 71128.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + HCO(12) <=> HO2(6) + CO(10)
-  rate-constant: {A: 13450000.000000002, b: 0.0, Ea: 1673.6000000000001}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + CH2OH(18) <=> HO2(6) + CH2O(15)
-  rate-constant: {A: 18000000.000000004, b: 0.0, Ea: 3765.6000000000004}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + CH3O(19) <=> HO2(6) + CH2O(15)
-  rate-constant: {A: 4.2800000000000005e-19, b: 7.6, Ea: -14769.52}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + C2H(21) <=> CO(10) + HCO(12)
-  rate-constant: {A: 10000000.000000002, b: 0.0, Ea: -3158.92}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H2(3) + C2H(21) <=> H(4) + C2H2(22)
-  rate-constant: {A: 56800.00000000001, b: 0.9, Ea: 8338.712}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + C2H3(24) <=> HCO(12) + CH2O(15)
-  rate-constant: {A: 45800000000.00001, b: -1.39, Ea: 4246.76}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + C2H5(27) <=> HO2(6) + C2H4(26)
-  rate-constant: {A: 840000.0000000001, b: 0.0, Ea: 16213.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + HCCO(23) <=> OH(5) + CO(10) + CO(10)
-  rate-constant: {A: 3200000.0000000005, b: 0.0, Ea: 3573.136}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: HCCO(23) + HCCO(23) <=> CO(10) + CO(10) + C2H2(22)
-  rate-constant: {A: 10000000.000000002, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CH3(14) <=> H(4) + H2(3) + CO(10)
-  rate-constant: {A: 33700000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + C2H4(26) <=> H(4) + CH2CHO(31)
-  rate-constant: {A: 6.700000000000001, b: 1.83, Ea: 920.48}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + C2H5(27) <=> H(4) + CH3CHO(32)
-  rate-constant: {A: 109600000.00000001, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH3(14) <=> H2(3) + CH2O(15)
-  rate-constant: {A: 8000.000000000001, b: 0.5, Ea: -7342.92}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + CH2(11) <=> H(4) + H(4) + CO2(17)
-  rate-constant: {A: 5800000.000000001, b: 0.0, Ea: 6276.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + CH2(11) <=> O(2) + CH2O(15)
-  rate-constant: {A: 2400000.0000000005, b: 0.0, Ea: 6276.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH2(11) + CH2(11) <=> H(4) + H(4) + C2H2(22)
-  rate-constant: {A: 200000000.00000003, b: 0.0, Ea: 45977.976}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H2O(28) + CH2(S)(13) <=> H2(3) + CH2O(15)
-  rate-constant: {A: 68200.00000000001, b: 0.25, Ea: -3912.04}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + C2H3(24) <=> O(2) + CH2CHO(31)
-  rate-constant: {A: 303000.00000000006, b: 0.29, Ea: 46.024}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + C2H3(24) <=> HO2(6) + C2H2(22)
-  rate-constant: {A: 1.3370000000000002, b: 1.61, Ea: -1606.656}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CH3CHO(32) <=> OH(5) + CH2CHO(31)
-  rate-constant: {A: 2920000.0000000005, b: 0.0, Ea: 7564.6720000000005}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CH3CHO(32) <=> OH(5) + CO(10) + CH3(14)
-  rate-constant: {A: 2920000.0000000005, b: 0.0, Ea: 7564.6720000000005}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + CH3CHO(32) <=> HO2(6) + CO(10) + CH3(14)
-  rate-constant: {A: 30100000.000000004, b: 0.0, Ea: 163803.6}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH3CHO(32) <=> H2(3) + CH2CHO(31)
-  rate-constant: {A: 2050.0000000000005, b: 1.16, Ea: 10062.52}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH3CHO(32) <=> H2(3) + CO(10) + CH3(14)
-  rate-constant: {A: 2050.0000000000005, b: 1.16, Ea: 10062.52}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH3CHO(32) <=> H2O(28) + CO(10) + CH3(14)
-  rate-constant: {A: 23430.000000000004, b: 0.73, Ea: -4656.792}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: HO2(6) + CH3CHO(32) <=> H2O2(8) + CO(10) + CH3(14)
-  rate-constant: {A: 3010000.0000000005, b: 0.0, Ea: 49885.832}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH3(14) + CH3CHO(32) <=> CO(10) + CH3(14) + CH4(16)
-  rate-constant: {A: 2.7200000000000006, b: 1.77, Ea: 24769.280000000002}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CH2CHO(31) <=> H(4) + CO2(17) + CH2(11)
-  rate-constant: {A: 150000000.00000003, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + CH2CHO(31) <=> OH(5) + CO(10) + CH2O(15)
-  rate-constant: {A: 18100.000000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + CH2CHO(31) <=> OH(5) + HCO(12) + HCO(12)
-  rate-constant: {A: 23500.000000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH2CHO(31) <=> HCO(12) + CH3(14)
-  rate-constant: {A: 22000000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH2CHO(31) <=> H2(3) + CH2CO(25)
-  rate-constant: {A: 11000000.000000002, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH2CHO(31) <=> H2O(28) + CH2CO(25)
-  rate-constant: {A: 12000000.000000002, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH2CHO(31) <=> HCO(12) + CH2OH(18)
-  rate-constant: {A: 30100000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + O(2) (+ M) <=> O2(7) (+ M)
-  type: three-body
-  rate-constant: {A: 120000.00000000001, b: -1.0, Ea: 0.0}
-  efficiencies: {CH4(16): 2, CO2(17): 3.6, ethane(1): 3, H2O(28): 15.4, H2(3): 2.4,
-    Ar: 0.83}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + H(4) (+ M) <=> OH(5) (+ M)
-  type: three-body
-  rate-constant: {A: 500000.0000000001, b: -1.0, Ea: 0.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O2(7) + H(4) (+ M) <=> HO2(6) (+ M)
-  type: three-body
-  rate-constant: {A: 2800000.0000000005, b: -0.86, Ea: 0.0}
-  efficiencies: {CO2(17): 1.5, ethane(1): 1.5, H2O(28): 0, O2(7): 0, N2: 0, Ar: 0}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + H(4) (+ M) <=> H2(3) (+ M)
-  type: three-body
-  rate-constant: {A: 1000000.0000000002, b: -1.0, Ea: 0.0}
-  efficiencies: {CH4(16): 2, CO2(17): 0, ethane(1): 3, H2O(28): 0, H2(3): 0, Ar: 0.63}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + OH(5) (+ M) <=> H2O(28) (+ M)
-  type: three-body
-  rate-constant: {A: 22000000000.000004, b: -2.0, Ea: 0.0}
-  efficiencies: {ethane(1): 3, CH4(16): 2, H2(3): 0.73, H2O(28): 3.65, Ar: 0.38}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: HCO(12) (+ M) <=> H(4) + CO(10) (+ M)
-  type: three-body
-  rate-constant: {A: 187000000000.00003, b: -1.0, Ea: 71128.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 0, H2(3): 2}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: O(2) + CO(10) (+ M) <=> CO2(17) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 18000.000000000004, b: 0.0, Ea: 9978.84}
-  low-P-rate-constant: {A: 602.0000000000001, b: 0.0, Ea: 12552.0}
-  efficiencies: {CH4(16): 2, CO2(17): 3.5, ethane(1): 3, H2O(28): 6, H2(3): 2, O2(7): 6,
-    Ar: 0.5}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH2(11) (+ M) <=> CH3(14) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 600000000.0000001, b: 0.0, Ea: 0.0}
-  low-P-rate-constant: {A: 104000000000000.02, b: -2.76, Ea: 6694.400000000001}
-  Troe: {A: 0.562, T3: 91.0, T1: 5836.0, T2: 8552.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH3(14) (+ M) <=> CH4(16) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 13900000000.000002, b: -0.534, Ea: 2242.6240000000003}
-  low-P-rate-constant: {A: 2.6200000000000005e+21, b: -4.76, Ea: 10208.960000000001}
-  Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0}
-  efficiencies: {CH4(16): 3, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + HCO(12) (+ M) <=> CH2O(15) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 1090000.0000000002, b: 0.48, Ea: -1087.8400000000001}
-  low-P-rate-constant: {A: 2470000000000.0005, b: -2.57, Ea: 1778.2}
-  Troe: {A: 0.7824, T3: 271.0, T1: 2755.0, T2: 6570.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH2O(15) (+ M) <=> CH2OH(18) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 540000.0000000001, b: 0.454, Ea: 15062.400000000001}
-  low-P-rate-constant: {A: 1.2700000000000002e+20, b: -4.82, Ea: 27321.52}
-  Troe: {A: 0.7187, T3: 103.0, T1: 1291.0, T2: 4160.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH2O(15) (+ M) <=> CH3O(19) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 540000.0000000001, b: 0.454, Ea: 10878.4}
-  low-P-rate-constant: {A: 2.2000000000000005e+18, b: -4.8, Ea: 23263.04}
-  Troe: {A: 0.758, T3: 94.0, T1: 1555.0, T2: 4200.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH2OH(18) (+ M) <=> CH3OH(20) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 1055000.0000000002, b: 0.5, Ea: 359.824}
-  low-P-rate-constant: {A: 4.360000000000001e+19, b: -4.65, Ea: 21254.72}
-  Troe: {A: 0.6, T3: 100.0, T1: 90000.0, T2: 10000.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH3O(19) (+ M) <=> CH3OH(20) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 2430000.0000000005, b: 0.515, Ea: 209.20000000000002}
-  low-P-rate-constant: {A: 4.660000000000001e+29, b: -7.44, Ea: 58910.72}
-  Troe: {A: 0.7, T3: 100.0, T1: 90000.0, T2: 10000.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + C2H(21) (+ M) <=> C2H2(22) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 100000000000.00002, b: -1.0, Ea: 0.0}
-  low-P-rate-constant: {A: 3.750000000000001e+21, b: -4.8, Ea: 7949.6}
-  Troe: {A: 0.6464, T3: 132.0, T1: 1315.0, T2: 5566.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + C2H2(22) (+ M) <=> C2H3(24) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 5600000.000000001, b: 0.0, Ea: 10041.6}
-  low-P-rate-constant: {A: 3.8000000000000008e+28, b: -7.27, Ea: 30208.48}
-  Troe: {A: 0.7507, T3: 98.5, T1: 1302.0, T2: 4167.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + C2H3(24) (+ M) <=> C2H4(26) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 6080000.000000001, b: 0.27, Ea: 1171.52}
-  low-P-rate-constant: {A: 1.4000000000000003e+18, b: -3.86, Ea: 13890.880000000001}
-  Troe: {A: 0.782, T3: 207.5, T1: 2663.0, T2: 6095.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + C2H4(26) (+ M) <=> C2H5(27) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 540000.0000000001, b: 0.454, Ea: 7614.88}
-  low-P-rate-constant: {A: 6.0000000000000005e+29, b: -7.62, Ea: 29162.48}
-  Troe: {A: 0.9753, T3: 210.0, T1: 984.0, T2: 4374.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + C2H5(27) (+ M) <=> ethane(1) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 521000000000.00006, b: -0.99, Ea: 6610.72}
-  low-P-rate-constant: {A: 1.9900000000000005e+29, b: -7.08, Ea: 27970.04}
-  Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H2(3) + CO(10) (+ M) <=> CH2O(15) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 43.00000000000001, b: 1.5, Ea: 333046.4}
-  low-P-rate-constant: {A: 5070000000000001.0, b: -3.42, Ea: 352920.4}
-  Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 10300.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + OH(5) (+ M) <=> H2O2(8) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 74000000.00000001, b: -0.37, Ea: 0.0}
-  low-P-rate-constant: {A: 2300000.0000000005, b: -0.9, Ea: -7112.8}
-  Troe: {A: 0.7346, T3: 94.0, T1: 1756.0, T2: 5182.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: OH(5) + CH3(14) (+ M) <=> CH3OH(20) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 2790000000000.0005, b: -1.43, Ea: 5564.72}
-  low-P-rate-constant: {A: 4.000000000000001e+24, b: -5.92, Ea: 13137.76}
-  Troe: {A: 0.412, T3: 195.0, T1: 5900.0, T2: 6394.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CO(10) + CH(9) (+ M) <=> HCCO(23) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 50000000.00000001, b: 0.0, Ea: 0.0}
-  low-P-rate-constant: {A: 2.6900000000000004e+16, b: -3.74, Ea: 8100.224}
-  Troe: {A: 0.5757, T3: 237.0, T1: 1652.0, T2: 5069.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CO(10) + CH2(11) (+ M) <=> CH2CO(25) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 810000.0000000001, b: 0.5, Ea: 18869.84}
-  low-P-rate-constant: {A: 2.6900000000000005e+21, b: -5.11, Ea: 29685.48}
-  Troe: {A: 0.5907, T3: 275.0, T1: 1226.0, T2: 5185.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H2O(28) + CH2(S)(13) (+ M) <=> CH3OH(20) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 482000000000.00006, b: -1.16, Ea: 4790.68}
-  low-P-rate-constant: {A: 1.8800000000000002e+26, b: -6.36, Ea: 21087.36}
-  Troe: {A: 0.6027, T3: 208.0, T1: 3922.0, T2: 10180.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH3(14) + CH3(14) (+ M) <=> ethane(1) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 67700000000.00001, b: -1.18, Ea: 2736.3360000000002}
-  low-P-rate-constant: {A: 3.4000000000000005e+29, b: -7.03, Ea: 11556.208}
-  Troe: {A: 0.619, T3: 73.2, T1: 1180.0, T2: 9999.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: C2H4(26) (+ M) <=> H2(3) + C2H2(22) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 8000000000000.0, b: 0.44, Ea: 363045.68}
-  low-P-rate-constant: {A: 1.5800000000000004e+45, b: -9.3, Ea: 409195.2}
-  Troe: {A: 0.7345, T3: 180.0, T1: 1035.0, T2: 5417.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H2(3) + CH(9) (+ M) <=> CH3(14) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 1970000.0000000002, b: 0.43, Ea: -1548.0800000000002}
-  low-P-rate-constant: {A: 48200000000000.01, b: -2.8, Ea: 2468.56}
-  Troe: {A: 0.578, T3: 122.0, T1: 2535.0, T2: 9365.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + CH2CO(25) (+ M) <=> CH2CHO(31) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 486500.00000000006, b: 0.422, Ea: -7342.92}
-  low-P-rate-constant: {A: 1.0120000000000002e+30, b: -7.63, Ea: 16125.136}
-  Troe: {A: 0.465, T3: 201.0, T1: 1773.0, T2: 5333.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: CH3(14) + C2H5(27) (+ M) <=> C3H8(33) (+ M)
-  type: falloff
-  high-P-rate-constant: {A: 9430000.000000002, b: 0.0, Ea: 0.0}
-  low-P-rate-constant: {A: 2.7100000000000003e+62, b: -16.82, Ea: 54663.96}
-  Troe: {A: 0.1527, T3: 291.0, T1: 2742.0, T2: 7748.0}
-  efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7}
-  note: 'Source: Library GRI-Mech3.0'
-- equation: H(4) + HO2(6) <=> H2O2(8)
-  rate-constant: {A: 5250.69, b: 1.27262, Ea: 0.0}
-  note: 'Source: Template family R_Recombination | Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O
-    in family R_Recombination.'
-- equation: H(4) + CH(9) <=> CH2(S)(13)
-  rate-constant: {A: 53700000.0, b: 0.15395, Ea: 0.0}
-  note: 'Source: Template family R_Recombination | Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O
-    in family R_Recombination.'
-- equation: H(4) + HCCO(23) <=> CH2CO(25)
-  rate-constant: {A: 11386000.0, b: 0.308956, Ea: 0.0}
-  note: 'Source: Template family R_Recombination | Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R
-    in family R_Recombination.'
-- equation: OH(5) + C2H(21) <=> HCCOH(30)
-  rate-constant: {A: 77000000.0, b: 4.95181e-08, Ea: 0.0}
-  note: 'Source: Template family R_Recombination | Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R
-    in family R_Recombination.'
-- equation: H(4) + HCCO(23) <=> HCCOH(30)
-  rate-constant: {A: 2805150.0, b: 0.314888, Ea: 0.0}
-  note: 'Source: Template family R_Recombination | Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O
-    in family R_Recombination.'
-- equation: HCO(12) + CH3(14) <=> CH3CHO(32)
-  rate-constant: {A: 18100000.000000004, b: 0.0, Ea: 0.0}
-  note: 'Source: Template family R_Recombination | Matched reaction 71 CH3 + CHO <=>
-    C2H4O in R_Recombination/training; This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O];
-    family: R_Recombination'
-- equation: H(4) + CH2CHO(31) <=> CH3CHO(32)
-  rate-constant: {A: 78286700.0, b: 0.0631113, Ea: 0.0}
-  note: 'Source: Template family R_Recombination | Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN
-    in family R_Recombination.'
-- equation: CH(9) + CH(9) <=> C2H2(22)
-  rate-constant: {A: 99813.0, b: 0.610916, Ea: 0.0}
-  note: 'Source: Template family R_Recombination | Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing
-    in family R_Recombination.'
diff --git a/test/rmgpy/test_data/yaml_writer_data/ck2yaml/from_main_test.yaml b/test/rmgpy/test_data/yaml_writer_data/ck2yaml/from_main_test.yaml
deleted file mode 100644
index cc02d4340e..0000000000
--- a/test/rmgpy/test_data/yaml_writer_data/ck2yaml/from_main_test.yaml
+++ /dev/null
@@ -1,2151 +0,0 @@
-generator: ck2yaml
-input-files: [chem_annotated.inp, tran.dat]
-cantera-version: 3.1.0
-date: Mon, 11 May 2026 23:59:04 -0400
-
-units: {length: cm, time: s, quantity: mol, activation-energy: 
-    kcal/mol}
-
-phases:
-- name: gas
-  thermo: ideal-gas
-  elements: [H, D, T, C, Ci, O, Oi, N, Ne, Ar, He, Si, S, F, Cl, Br, I,
-    X]
-  species: [N2, Ar, He, Ne, ethane(1), O(2), H2(3), H(4), OH(5), 
-      HO2(6), O2(7), H2O2(8), CH(9), CO(10), CH2(11), HCO(12), 
-      CH2(S)(13), CH3(14), CH2O(15), CH4(16), CO2(17), CH2OH(18), 
-      CH3O(19), CH3OH(20), C2H(21), C2H2(22), HCCO(23), C2H3(24), 
-      CH2CO(25), C2H4(26), C2H5(27), H2O(28), C(29), HCCOH(30), 
-      CH2CHO(31), CH3CHO(32), C3H8(33)]
-  kinetics: gas
-  transport: mixture-averaged
-  state: {T: 300.0, P: 1 atm}
-
-elements:
-- symbol: Ci
-  atomic-weight: 13.003
-- symbol: D
-  atomic-weight: 2.014
-- symbol: Oi
-  atomic-weight: 17.999
-- symbol: T
-  atomic-weight: 3.016
-- symbol: X
-  atomic-weight: 195.083
-
-species:
-- name: N2
-  composition: {N: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [200.0, 1000.0, 6000.0]
-    data:
-    - [3.53101, -1.23661e-04, -5.02999e-07, 2.43531e-09, -1.40881e-12, 
-        -1046.98, 2.96747]
-    - [2.95258, 1.3969e-03, -4.92632e-07, 7.8601e-11, -4.60755e-15, 
-        -923.949, 5.87189]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport:
-    model: gas
-    geometry: linear
-    well-depth: 97.53
-    diameter: 3.621
-    polarizability: 1.76
-    rotational-relaxation: 4.0
-    note: GRI-Mech
-  note: ' N2'
-- name: Ar
-  composition: {Ar: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [200.0, 6000.0]
-    data:
-    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport:
-    model: gas
-    geometry: atom
-    well-depth: 136.501
-    diameter: 3.33
-    note: GRI-Mech
-  note: ' Ar'
-- name: He
-  composition: {He: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [200.0, 6000.0]
-    data:
-    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928724]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport:
-    model: gas
-    geometry: atom
-    well-depth: 10.2
-    diameter: 2.576
-    note: NOx2018
-  note: ' He'
-- name: Ne
-  composition: {Ne: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [200.0, 6000.0]
-    data:
-    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport:
-    model: gas
-    geometry: atom
-    well-depth: 148.6
-    diameter: 3.758
-    note: Epsilon & sigma estimated with fixed Lennard Jones 
-      Parameters. This is the fallback method! Try improving transport
-      databases!
-  note: ' Ne'
-- name: ethane(1)
-  composition: {C: 2, H: 6}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 954.52, 5000.0]
-    data:
-    - [3.78032743, -3.24253681e-03, 5.52377174e-05, -6.38576566e-08, 
-        2.28635015e-11, -1.16203406e+04, 5.21036251]
-    - [4.58985736, 0.0141507296, -4.75959561e-06, 8.60288105e-10, 
-        -6.21711501e-14, -1.27217763e+04, -3.61753754]
-    note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 252.301
-    diameter: 4.302
-    rotational-relaxation: 1.5
-    note: GRI-Mech
-  note: ' ethane(1)'
-- name: O(2)
-  composition: {O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 3937.43, 5000.0]
-    data:
-    - [2.5, -4.35596516e-14, 6.01870293e-17, -2.72230154e-20, 
-        3.7931637e-24, 2.92302441e+04, 5.12616427]
-    - [2.50000034, -3.23453715e-10, 1.15706352e-13, -1.83278703e-17, 
-        1.08448824e-21, 2.92302438e+04, 5.12616216]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport:
-    model: gas
-    geometry: atom
-    well-depth: 80.0
-    diameter: 2.75
-    note: GRI-Mech
-  note: ' O(2)'
-- name: H2(3)
-  composition: {H: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1959.07, 5000.0]
-    data:
-    - [3.43536395, 2.12711816e-04, -2.78628359e-07, 3.40269768e-10, 
-        -7.76038439e-14, -1031.35983, -3.90841667]
-    - [2.78818343, 5.87618075e-04, 1.59021122e-07, -5.52760511e-11, 
-        4.34326644e-15, -596.154654, 0.112628324]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport:
-    model: gas
-    geometry: linear
-    well-depth: 38.0
-    diameter: 2.92
-    polarizability: 0.79
-    rotational-relaxation: 280.0
-    note: GRI-Mech
-  note: ' H2(3)'
-- name: H(4)
-  composition: {H: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 3937.43, 5000.0]
-    data:
-    - [2.5, -4.35596516e-14, 6.01870293e-17, -2.72230154e-20, 
-        3.7931637e-24, 2.54742178e+04, -0.444972896]
-    - [2.50000034, -3.23453715e-10, 1.15706352e-13, -1.83278703e-17, 
-        1.08448824e-21, 2.54742175e+04, -0.444975009]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport:
-    model: gas
-    geometry: atom
-    well-depth: 145.0
-    diameter: 2.05
-    note: GRI-Mech
-  note: ' H(4)'
-- name: OH(5)
-  composition: {H: 1, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1145.75, 5000.0]
-    data:
-    - [3.51456804, 2.92774056e-05, -5.321635e-07, 1.01949044e-09, 
-        -3.85945238e-13, 3414.2542, 2.10434885]
-    - [3.07193983, 6.04015655e-04, -1.39782691e-08, -2.13446151e-11, 
-        2.480657e-15, 3579.38675, 4.57799995]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport:
-    model: gas
-    geometry: linear
-    well-depth: 80.0
-    diameter: 2.75
-    note: GRI-Mech
-  note: ' OH(5)'
-- name: HO2(6)
-  composition: {H: 1, O: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 932.16, 5000.0]
-    data:
-    - [4.04594317, -1.7346267e-03, 1.03765734e-05, -1.02201437e-08, 
-        3.34903651e-12, -986.754172, 4.63581899]
-    - [3.21024379, 3.67941084e-03, -1.2770104e-06, 2.18043988e-10, 
-        -1.46336871e-14, -910.370624, 8.18288956]
-    note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH)
-      + radical(HOOJ)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 107.4
-    diameter: 3.458
-    rotational-relaxation: 1.0
-    note: GRI-Mech
-  note: ' HO2(6)'
-- name: O2(7)
-  composition: {O: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1074.56, 5000.0]
-    data:
-    - [3.53732171, -1.21570819e-03, 5.31617448e-06, -4.89442954e-09, 
-        1.45844853e-12, -1038.58846, 4.68368441]
-    - [3.15382478, 1.67803713e-03, -7.69970521e-07, 1.51274598e-10, 
-        -1.08781705e-14, -1040.81902, 6.1675358]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport:
-    model: gas
-    geometry: linear
-    well-depth: 107.4
-    diameter: 3.458
-    polarizability: 1.6
-    rotational-relaxation: 3.8
-    note: GRI-Mech
-  note: ' O2(7)'
-- name: H2O2(8)
-  composition: {H: 2, O: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 908.86, 5000.0]
-    data:
-    - [3.73137614, 3.35048251e-03, 9.35118753e-06, -1.52111685e-08, 
-        6.4164127e-12, -1.77211716e+04, 5.45904423]
-    - [5.41573779, 2.6101679e-03, -4.39943044e-07, 4.9121012e-11, 
-        -3.35291495e-15, -1.83029324e+04, -4.02220593]
-    note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 107.4
-    diameter: 3.458
-    rotational-relaxation: 3.8
-    note: GRI-Mech
-  note: ' H2O2(8)'
-- name: CH(9)
-  composition: {C: 1, H: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 926.5, 5000.0]
-    data:
-    - [4.11488417, -3.61060826e-04, -6.34736706e-06, 1.0588807e-08, 
-        -4.57058172e-12, 7.50838553e+04, 1.61269351]
-    - [2.33973048, 1.7585842e-03, -8.02918198e-07, 1.40457762e-10, 
-        -8.47499355e-15, 7.56507519e+04, 11.3254576]
-    note: 'Thermo library: primaryThermoLibrary + radical(Cs_P)'
-  transport:
-    model: gas
-    geometry: linear
-    well-depth: 80.0
-    diameter: 2.75
-    note: GRI-Mech
-  note: ' CH(9)'
-- name: CO(10)
-  composition: {C: 1, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1571.64, 5000.0]
-    data:
-    - [3.56838005, -8.52126267e-04, 2.4891797e-06, -1.56331209e-09, 
-        3.13595799e-13, -1.42842549e+04, 3.57912154]
-    - [2.91306263, 1.64658422e-03, -6.88618036e-07, 1.21038044e-10, 
-        -7.84023278e-15, -1.41808824e+04, 6.71048116]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport:
-    model: gas
-    geometry: linear
-    well-depth: 98.1
-    diameter: 3.65
-    polarizability: 1.95
-    rotational-relaxation: 1.8
-    note: GRI-Mech
-  note: ' CO(10)'
-- name: CH2(11)
-  composition: {C: 1, H: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1104.63, 5000.0]
-    data:
-    - [4.01192382, -1.54978156e-04, 3.26297676e-06, -2.40421685e-09, 
-        5.69496337e-13, 4.58676802e+04, 0.53320072]
-    - [3.14983361, 2.96674306e-03, -9.76056125e-07, 1.54115348e-10, 
-        -9.50338696e-15, 4.60581391e+04, 4.77807811]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 144.001
-    diameter: 3.8
-    note: GRI-Mech
-  note: ' CH2(11)'
-- name: HCO(12)
-  composition: {C: 1, H: 1, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1565.71, 5000.0]
-    data:
-    - [4.3560244, -3.47091221e-03, 1.25665259e-05, -9.99499181e-09, 
-        2.27891737e-12, 3995.77033, 2.75111143]
-    - [4.61852076, 5.04477249e-03, -4.39251309e-06, 9.73304874e-10, 
-        -7.07453455e-14, 2787.58225, -2.2287435]
-    note: 'Thermo group additivity estimation: group(Cds-OdHH) + radical(HCdsJO)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 498.002
-    diameter: 3.59
-    note: GRI-Mech
-  note: ' HCO(12)'
-- name: CH2(S)(13)
-  composition: {C: 1, H: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1442.36, 5000.0]
-    data:
-    - [4.10264368, -1.44068351e-03, 5.45068829e-06, -3.58001947e-09, 
-        7.56192481e-13, 5.04005785e+04, -0.411765588]
-    - [2.62647403, 3.94762922e-03, -1.49924134e-06, 2.5453915e-10, 
-        -1.62955832e-14, 5.06917532e+04, 6.7837907]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 144.001
-    diameter: 3.8
-    note: GRI-Mech
-  note: ' CH2(S)(13)'
-- name: CH3(14)
-  composition: {C: 1, H: 3}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1337.63, 5000.0]
-    data:
-    - [3.91546763, 1.84154304e-03, 3.48741815e-06, -3.32747665e-09, 
-        8.49957077e-13, 1.62856394e+04, 0.351741423]
-    - [3.54145722, 4.76786874e-03, -1.82148447e-06, 3.28876633e-10, 
-        -2.22545631e-14, 1.6223958e+04, 1.66035119]
-    note: 'Thermo library: primaryThermoLibrary + radical(CH3)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 144.001
-    diameter: 3.8
-    note: GRI-Mech
-  note: ' CH3(14)'
-- name: CH2O(15)
-  composition: {C: 1, H: 2, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1402.28, 5000.0]
-    data:
-    - [4.32289375, -5.06324948e-03, 2.15154952e-05, -1.76520796e-08, 
-        4.31813038e-12, -1.42789564e+04, 2.39243355]
-    - [3.1799899, 9.55593266e-03, -6.27298655e-06, 1.33553899e-09, 
-        -9.68405406e-14, -1.50752458e+04, 4.31054242]
-    note: 'Thermo group additivity estimation: group(Cds-OdHH)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 498.002
-    diameter: 3.59
-    rotational-relaxation: 2.0
-    note: GRI-Mech
-  note: ' CH2O(15)'
-- name: CH4(16)
-  composition: {C: 1, H: 4}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1084.12, 5000.0]
-    data:
-    - [4.20541668, -5.35559025e-03, 2.51123825e-05, -2.13763532e-08, 
-        5.97526701e-12, -1.01619434e+04, -0.921284487]
-    - [0.9082574, 0.0114540995, -4.57174601e-06, 8.29193467e-10, 
-        -5.66316365e-14, -9719.97079, 13.9931416]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 141.4
-    diameter: 3.746
-    polarizability: 2.6
-    rotational-relaxation: 13.0
-    note: GRI-Mech
-  note: ' CH4(16)'
-- name: CO2(17)
-  composition: {C: 1, O: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 988.87, 5000.0]
-    data:
-    - [3.27862297, 2.74138237e-03, 7.16123813e-06, -1.08033894e-08, 
-        4.14310458e-12, -4.8470315e+04, 5.9793235]
-    - [4.54605027, 2.91921056e-03, -1.1548821e-06, 2.27664285e-10, 
-        -1.70918758e-14, -4.89803404e+04, -1.43249102]
-    note: 'Thermo group additivity estimation: missing(O2d-Cdd) + missing(O2d-Cdd)
-      + group(Cdd-OdOd)'
-  transport:
-    model: gas
-    geometry: linear
-    well-depth: 244.001
-    diameter: 3.763
-    polarizability: 2.65
-    rotational-relaxation: 2.1
-    note: GRI-Mech
-  note: ' CO2(17)'
-- name: CH2OH(18)
-  composition: {C: 1, H: 3, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 895.02, 5000.0]
-    data:
-    - [3.71174025, 1.9311458e-03, 2.1233857e-05, -3.03152881e-08, 
-        1.24875746e-11, -4007.45922, 7.29202062]
-    - [6.05631855, 3.02170363e-03, 1.72301096e-08, -6.96323338e-11, 
-        5.18258193e-15, -4890.51343, -6.34776467]
-    note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH)
-      + radical(CsJOH)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 417.002
-    diameter: 3.69
-    dipole: 1.7
-    rotational-relaxation: 2.0
-    note: GRI-Mech
-  note: ' CH2OH(18)'
-- name: CH3O(19)
-  composition: {C: 1, H: 3, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 916.9, 5000.0]
-    data:
-    - [4.00133275, -4.15652648e-03, 3.26342688e-05, -3.71101808e-08, 
-        1.35701669e-11, -6.15151549, 6.8138019]
-    - [4.01629481, 6.26800789e-03, -1.5806074e-06, 2.44589052e-10, 
-        -1.70322515e-14, -449.834191, 4.33839899]
-    note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH)
-      + radical(H3COJ)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 417.002
-    diameter: 3.69
-    dipole: 1.7
-    rotational-relaxation: 2.0
-    note: GRI-Mech
-  note: ' CH3O(19)'
-- name: CH3OH(20)
-  composition: {C: 1, H: 4, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 952.14, 5000.0]
-    data:
-    - [3.89496193, -7.71353989e-04, 2.64755184e-05, -2.91793661e-08, 
-        1.00834714e-11, -2.63358548e+04, 6.36475904]
-    - [3.13807814, 0.0103542067, -3.56957337e-06, 6.22286741e-10, 
-        -4.27805599e-14, -2.65518955e+04, 8.08777881]
-    note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 481.802
-    diameter: 3.626
-    rotational-relaxation: 1.0
-    note: GRI-Mech
-  note: ' CH3OH(20)'
-- name: C2H(21)
-  composition: {C: 2, H: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1076.57, 5000.0]
-    data:
-    - [3.03852608, 0.0115449717, -2.13265776e-05, 1.81934989e-08, 
-        -5.41598942e-12, 6.63980142e+04, 5.96677231]
-    - [4.0084898, 2.06811085e-03, 6.05262841e-08, -1.1771428e-10, 
-        1.29286645e-14, 6.65295067e+04, 2.79635744]
-    note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH)
-      + radical(Acetyl)'
-  transport:
-    model: gas
-    geometry: linear
-    well-depth: 209.001
-    diameter: 4.1
-    rotational-relaxation: 2.5
-    note: GRI-Mech
-  note: ' C2H(21)'
-- name: C2H2(22)
-  composition: {C: 2, H: 2}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 888.63, 5000.0]
-    data:
-    - [3.03574154, 7.71246387e-03, 2.53464731e-06, -1.08129073e-08, 
-        5.50737874e-12, 2.58526446e+04, 4.5446335]
-    - [5.76205974, 2.37156193e-03, -1.49567346e-07, -2.19191668e-11, 
-        2.21810367e-15, 2.50944442e+04, -9.82616666]
-    note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH)'
-  transport:
-    model: gas
-    geometry: linear
-    well-depth: 209.001
-    diameter: 4.1
-    rotational-relaxation: 2.5
-    note: GRI-Mech
-  note: ' C2H2(22)'
-- name: HCCO(23)
-  composition: {C: 2, H: 1, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 936.06, 5000.0]
-    data:
-    - [3.45647418, 0.0105728462, -7.35988853e-06, 7.97361462e-10, 
-        8.64535566e-13, 2.2595688e+04, 7.09495926]
-    - [5.99810082, 3.14480485e-03, -9.57807019e-07, 1.55622566e-10, 
-        -1.04309528e-14, 2.19694663e+04, -5.80233718]
-    note: 'Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH)
-      + missing(Cdd-CdO2d) + radical(Cds_P)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 150.001
-    diameter: 2.5
-    rotational-relaxation: 1.0
-    note: GRI-Mech
-  note: ' HCCO(23)'
-- name: C2H3(24)
-  composition: {C: 2, H: 3}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 931.96, 5000.0]
-    data:
-    - [3.90670522, -4.06240761e-03, 3.86779927e-05, -4.62976249e-08, 
-        1.72900314e-11, 3.47971783e+04, 6.09789055]
-    - [5.44796624, 4.98356009e-03, -1.08820699e-06, 1.79837127e-10, 
-        -1.45096133e-14, 3.38297743e+04, -4.87808642]
-    note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH)
-      + radical(Cds_P)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 209.001
-    diameter: 4.1
-    rotational-relaxation: 1.0
-    note: GRI-Mech
-  note: ' C2H3(24)'
-- name: CH2CO(25)
-  composition: {C: 2, H: 2, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 956.67, 5000.0]
-    data:
-    - [3.52748041, 7.08348624e-03, 9.17790038e-06, -1.64264897e-08, 
-        6.71163515e-12, -7123.94238, 5.74373417]
-    - [5.7648892, 5.96569767e-03, -1.9849265e-06, 3.5275928e-10, 
-        -2.51631744e-14, -7928.97532, -6.92142789]
-    note: 'Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH)
-      + missing(Cdd-CdO2d)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 436.001
-    diameter: 3.97
-    rotational-relaxation: 2.0
-    note: GRI-Mech
-  note: ' CH2CO(25)'
-- name: C2H4(26)
-  composition: {C: 2, H: 4}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 940.42, 5000.0]
-    data:
-    - [3.9798415, -7.5767957e-03, 5.5301749e-05, -6.36282467e-08, 
-        2.3179462e-11, 5077.45672, 4.04588282]
-    - [5.2026856, 7.82495932e-03, -2.12714674e-06, 3.79765159e-10, 
-        -2.94733066e-14, 3936.40756, -6.62238004]
-    note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 280.801
-    diameter: 3.971
-    rotational-relaxation: 1.5
-    note: GRI-Mech
-  note: ' C2H4(26)'
-- name: C2H5(27)
-  composition: {C: 2, H: 5}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 900.31, 5000.0]
-    data:
-    - [3.82183627, -3.43360854e-03, 5.09257457e-05, -6.20211879e-08, 
-        2.37073471e-11, 1.30660129e+04, 7.61643258]
-    - [5.15620831, 9.43122628e-03, -1.81946031e-06, 2.21195849e-10, 
-        -1.43481362e-14, 1.20640828e+04, -2.91098384]
-    note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH)
-      + radical(CCJ)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 252.301
-    diameter: 4.302
-    rotational-relaxation: 1.5
-    note: GRI-Mech
-  note: ' C2H5(27)'
-- name: H2O(28)
-  composition: {H: 2, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1130.23, 5000.0]
-    data:
-    - [4.05763503, -7.87926826e-04, 2.90874536e-06, -1.47515334e-09, 
-        2.12829286e-13, -3.02815866e+04, -0.311361165]
-    - [2.84325601, 2.75107645e-03, -7.81026468e-07, 1.07242484e-10, 
-        -5.79382842e-15, -2.99586153e+04, 5.91038834]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 572.402
-    diameter: 2.605
-    dipole: 1.844
-    rotational-relaxation: 4.0
-    note: GRI-Mech
-  note: ' H2O(28)'
-- name: C(29)
-  composition: {C: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 3937.43, 5000.0]
-    data:
-    - [2.5, -4.35596516e-14, 6.01870293e-17, -2.72230154e-20, 
-        3.7931637e-24, 8.54745247e+04, 3.65978421]
-    - [2.50000034, -3.23453715e-10, 1.15706352e-13, -1.83278703e-17, 
-        1.08448824e-21, 8.54745244e+04, 3.65978209]
-    note: 'Thermo library: primaryThermoLibrary'
-  transport:
-    model: gas
-    geometry: atom
-    well-depth: 71.4
-    diameter: 3.298
-    note: GRI-Mech
-  note: ' C(29)'
-- name: HCCOH(30)
-  composition: {C: 2, H: 2, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 1009.87, 5000.0]
-    data:
-    - [3.30408797, 0.0125024849, -3.79519243e-06, -4.46312273e-09, 
-        2.66314967e-12, 8782.03556, 7.19718064]
-    - [6.71246907, 5.14830696e-03, -2.00076994e-06, 3.78815895e-10, 
-        -2.74088612e-14, 7780.22962, -10.8314551]
-    note: 'Thermo group additivity estimation: group(O2s-CtH) + group(Ct-CtOs)
-      + group(Ct-CtH)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 436.001
-    diameter: 3.97
-    rotational-relaxation: 2.0
-    note: GRI-Mech
-  note: ' HCCOH(30)'
-- name: CH2CHO(31)
-  composition: {C: 2, H: 3, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 914.21, 5000.0]
-    data:
-    - [3.34719684, 1.28727408e-03, 5.39986812e-05, -7.84143869e-08, 
-        3.24085502e-11, -2992.84606, 8.97293214]
-    - [11.726019, -1.47345443e-03, 2.90734463e-06, -5.96982757e-10, 
-        3.70269398e-14, -5941.48417, -38.4463677]
-    note: 'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH)
-      + group(Cds-CdsHH) + radical(C=COJ)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 436.001
-    diameter: 3.97
-    rotational-relaxation: 2.0
-    note: GRI-Mech
-  note: ' CH2CHO(31)'
-- name: CH3CHO(32)
-  composition: {C: 2, H: 4, O: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 984.2, 5000.0]
-    data:
-    - [3.70078992, 3.87825421e-04, 3.86929053e-05, -4.52447301e-08, 
-        1.58859302e-11, -2.13809084e+04, 9.13562173]
-    - [4.58889168, 0.0128893767, -4.91502181e-06, 9.26508716e-10, 
-        -6.71011615e-14, -2.23360138e+04, 0.90108904]
-    note: 'Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) +
-      group(Cds-OdCsH)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 436.001
-    diameter: 3.97
-    rotational-relaxation: 2.0
-    note: GRI-Mech
-  note: ' CH3CHO(32)'
-- name: C3H8(33)
-  composition: {C: 3, H: 8}
-  thermo:
-    model: NASA7
-    temperature-ranges: [100.0, 986.58, 5000.0]
-    data:
-    - [3.05255278, 0.0125100989, 3.79380581e-05, -5.12014569e-08, 
-        1.8706167e-11, -1.44541762e+04, 10.0672929]
-    - [5.91321485, 0.0218761669, -8.17655752e-06, 1.49853338e-09, 
-        -1.05990368e-13, -1.60389e+04, -8.865845]
-    note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH)
-      + group(Cs-CsHHH)'
-  transport:
-    model: gas
-    geometry: nonlinear
-    well-depth: 266.801
-    diameter: 4.982
-    rotational-relaxation: 1.0
-    note: GRI-Mech
-  note: ' C3H8(33)'
-
-reactions:
-- equation: O(2) + H2(3) <=> H(4) + OH(5)  # Reaction 1
-  rate-constant: {A: 3.87e+04, b: 2.7, Ea: 6.26}
-  note: |
-    Reaction index: Chemkin #1; RMG #1
-    Library reaction: GRI-Mech3.0
-    Flux pairs: O(2), OH(5); H2(3), H(4); 
-- equation: O(2) + HO2(6) <=> O2(7) + OH(5)  # Reaction 2
-  rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #2; RMG #2
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HO2(6), O2(7); O(2), OH(5); 
-- equation: O(2) + H2O2(8) <=> OH(5) + HO2(6)  # Reaction 3
-  rate-constant: {A: 9.63e+06, b: 2.0, Ea: 4.0}
-  note: |
-    Reaction index: Chemkin #3; RMG #3
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H2O2(8), HO2(6); O(2), OH(5); 
-- equation: O(2) + CH(9) <=> H(4) + CO(10)  # Reaction 4
-  rate-constant: {A: 5.7e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #4; RMG #4
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH(9), CO(10); O(2), H(4); 
-- equation: O(2) + CH2(11) <=> H(4) + HCO(12)  # Reaction 5
-  rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #5; RMG #5
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(11), HCO(12); O(2), H(4); 
-- equation: O(2) + CH2(S)(13) <=> H2(3) + CO(10)  # Reaction 6
-  rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #6; RMG #6
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(S)(13), CO(10); O(2), H2(3); 
-- equation: O(2) + CH2(S)(13) <=> H(4) + HCO(12)  # Reaction 7
-  rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #7; RMG #7
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(S)(13), HCO(12); O(2), H(4); 
-- equation: O(2) + CH3(14) <=> H(4) + CH2O(15)  # Reaction 8
-  rate-constant: {A: 5.06e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #8; RMG #8
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3(14), CH2O(15); O(2), H(4); 
-- equation: O(2) + CH4(16) <=> OH(5) + CH3(14)  # Reaction 9
-  rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8.6}
-  note: |
-    Reaction index: Chemkin #9; RMG #9
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH4(16), CH3(14); O(2), OH(5); 
-- equation: O(2) + HCO(12) <=> OH(5) + CO(10)  # Reaction 10
-  rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #10; RMG #10
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HCO(12), CO(10); O(2), OH(5); 
-- equation: O(2) + HCO(12) <=> H(4) + CO2(17)  # Reaction 11
-  rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #11; RMG #11
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HCO(12), CO2(17); O(2), H(4); 
-- equation: O(2) + CH2O(15) <=> OH(5) + HCO(12)  # Reaction 12
-  rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3.54}
-  note: |
-    Reaction index: Chemkin #12; RMG #12
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2O(15), HCO(12); O(2), OH(5); 
-- equation: O(2) + CH2OH(18) <=> OH(5) + CH2O(15)  # Reaction 13
-  rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #13; RMG #13
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2OH(18), CH2O(15); O(2), OH(5); 
-- equation: O(2) + CH3O(19) <=> OH(5) + CH2O(15)  # Reaction 14
-  rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #14; RMG #14
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3O(19), CH2O(15); O(2), OH(5); 
-- equation: O(2) + CH3OH(20) <=> OH(5) + CH2OH(18)  # Reaction 15
-  rate-constant: {A: 3.88e+05, b: 2.5, Ea: 3.1}
-  note: |
-    Reaction index: Chemkin #15; RMG #15
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3OH(20), CH2OH(18); O(2), OH(5); 
-- equation: O(2) + CH3OH(20) <=> OH(5) + CH3O(19)  # Reaction 16
-  rate-constant: {A: 1.3e+05, b: 2.5, Ea: 5.0}
-  note: |
-    Reaction index: Chemkin #16; RMG #16
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3OH(20), CH3O(19); O(2), OH(5); 
-- equation: O(2) + C2H(21) <=> CO(10) + CH(9)  # Reaction 17
-  rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #17; RMG #17
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H(21), CO(10); O(2), CH(9); 
-- equation: O(2) + C2H2(22) <=> H(4) + HCCO(23)  # Reaction 18
-  rate-constant: {A: 1.35e+07, b: 2.0, Ea: 1.9}
-  note: |
-    Reaction index: Chemkin #18; RMG #18
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H2(22), HCCO(23); O(2), H(4); 
-- equation: O(2) + C2H2(22) <=> OH(5) + C2H(21)  # Reaction 19
-  rate-constant: {A: 4.6e+19, b: -1.41, Ea: 28.95}
-  note: |
-    Reaction index: Chemkin #19; RMG #19
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H2(22), C2H(21); O(2), OH(5); 
-- equation: O(2) + C2H2(22) <=> CO(10) + CH2(11)  # Reaction 20
-  rate-constant: {A: 6.94e+06, b: 2.0, Ea: 1.9}
-  note: |
-    Reaction index: Chemkin #20; RMG #20
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H2(22), CO(10); O(2), CH2(11); 
-- equation: O(2) + C2H3(24) <=> H(4) + CH2CO(25)  # Reaction 21
-  rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #21; RMG #21
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H3(24), CH2CO(25); O(2), H(4); 
-- equation: O(2) + C2H4(26) <=> HCO(12) + CH3(14)  # Reaction 22
-  rate-constant: {A: 1.25e+07, b: 1.83, Ea: 0.22}
-  note: |
-    Reaction index: Chemkin #22; RMG #22
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H4(26), HCO(12); O(2), CH3(14); 
-- equation: O(2) + C2H5(27) <=> CH2O(15) + CH3(14)  # Reaction 23
-  rate-constant: {A: 2.24e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #23; RMG #23
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H5(27), CH2O(15); O(2), CH3(14); 
-- equation: O(2) + ethane(1) <=> OH(5) + C2H5(27)  # Reaction 24
-  rate-constant: {A: 8.98e+07, b: 1.92, Ea: 5.69}
-  note: |
-    Reaction index: Chemkin #24; RMG #24
-    Library reaction: GRI-Mech3.0
-    Flux pairs: ethane(1), C2H5(27); O(2), OH(5); 
-- equation: O(2) + HCCO(23) <=> H(4) + CO(10) + CO(10)  # Reaction 25
-  rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #25; RMG #25
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HCCO(23), CO(10); O(2), H(4); O(2), CO(10); 
-- equation: O(2) + CH2CO(25) <=> OH(5) + HCCO(23)  # Reaction 26
-  rate-constant: {A: 1.0e+13, b: 0.0, Ea: 8.0}
-  note: |
-    Reaction index: Chemkin #26; RMG #26
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2CO(25), HCCO(23); O(2), OH(5); 
-- equation: O(2) + CH2CO(25) <=> CO2(17) + CH2(11)  # Reaction 27
-  rate-constant: {A: 1.75e+12, b: 0.0, Ea: 1.35}
-  note: |
-    Reaction index: Chemkin #27; RMG #27
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2CO(25), CO2(17); O(2), CH2(11); 
-- equation: O2(7) + CO(10) <=> O(2) + CO2(17)  # Reaction 28
-  rate-constant: {A: 2.5e+12, b: 0.0, Ea: 47.8}
-  note: |
-    Reaction index: Chemkin #28; RMG #28
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CO(10), CO2(17); O2(7), O(2); 
-- equation: O2(7) + CH2O(15) <=> HO2(6) + HCO(12)  # Reaction 29
-  rate-constant: {A: 1.0e+14, b: 0.0, Ea: 40.0}
-  note: |
-    Reaction index: Chemkin #29; RMG #29
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2O(15), HCO(12); O2(7), HO2(6); 
-- equation: O2(7) + O2(7) + H(4) <=> O2(7) + HO2(6)  # Reaction 30
-  rate-constant: {A: 2.08e+19, b: -1.24, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #30; RMG #30
-    Library reaction: GRI-Mech3.0
-    Flux pairs: O2(7), HO2(6); H(4), O2(7); O2(7), O2(7); 
-- equation: O2(7) + H(4) + H2O(28) <=> HO2(6) + H2O(28)  # Reaction 31
-  rate-constant: {A: 1.126e+19, b: -0.76, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #31; RMG #31
-    Library reaction: GRI-Mech3.0
-    Flux pairs: O2(7), HO2(6); H(4), H2O(28); H2O(28), H2O(28); 
-- equation: O2(7) + H(4) <=> O(2) + OH(5)  # Reaction 32
-  rate-constant: {A: 2.65e+16, b: -0.671, Ea: 17.041}
-  note: |
-    Reaction index: Chemkin #32; RMG #32
-    Library reaction: GRI-Mech3.0
-    Flux pairs: O2(7), OH(5); H(4), O(2); 
-- equation: H(4) + H(4) + H2(3) <=> H2(3) + H2(3)  # Reaction 33
-  rate-constant: {A: 9.0e+16, b: -0.6, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #33; RMG #33
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H2(3), H2(3); H(4), H2(3); H(4), H2(3); 
-- equation: H(4) + H(4) + H2O(28) <=> H2(3) + H2O(28)  # Reaction 34
-  rate-constant: {A: 6.0e+19, b: -1.25, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #34; RMG #34
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H2O(28), H2O(28); H(4), H2(3); H(4), H2(3); 
-- equation: H(4) + H(4) + CO2(17) <=> H2(3) + CO2(17)  # Reaction 35
-  rate-constant: {A: 5.5e+20, b: -2.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #35; RMG #35
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CO2(17), CO2(17); H(4), H2(3); H(4), H2(3); 
-- equation: H(4) + HO2(6) <=> O(2) + H2O(28)  # Reaction 36
-  rate-constant: {A: 3.97e+12, b: 0.0, Ea: 0.671}
-  note: |
-    Reaction index: Chemkin #36; RMG #36
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HO2(6), H2O(28); H(4), O(2); 
-- equation: H(4) + HO2(6) <=> O2(7) + H2(3)  # Reaction 37
-  rate-constant: {A: 4.48e+13, b: 0.0, Ea: 1.068}
-  note: |
-    Reaction index: Chemkin #37; RMG #37
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HO2(6), O2(7); H(4), H2(3); 
-- equation: H(4) + HO2(6) <=> OH(5) + OH(5)  # Reaction 38
-  rate-constant: {A: 8.4e+13, b: 0.0, Ea: 0.635}
-  note: |
-    Reaction index: Chemkin #38; RMG #38
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HO2(6), OH(5); H(4), OH(5); 
-- equation: H(4) + H2O2(8) <=> HO2(6) + H2(3)  # Reaction 39
-  rate-constant: {A: 1.21e+07, b: 2.0, Ea: 5.2}
-  note: |
-    Reaction index: Chemkin #39; RMG #39
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H2O2(8), HO2(6); H(4), H2(3); 
-- equation: H(4) + H2O2(8) <=> OH(5) + H2O(28)  # Reaction 40
-  rate-constant: {A: 1.0e+13, b: 0.0, Ea: 3.6}
-  note: |
-    Reaction index: Chemkin #40; RMG #40
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H2O2(8), H2O(28); H(4), OH(5); 
-- equation: H(4) + CH(9) <=> H2(3) + C(29)  # Reaction 41
-  rate-constant: {A: 1.65e+14, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #41; RMG #41
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH(9), C(29); H(4), H2(3); 
-- equation: H(4) + CH2(S)(13) <=> H2(3) + CH(9)  # Reaction 42
-  rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #42; RMG #42
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(S)(13), CH(9); H(4), H2(3); 
-- equation: H(4) + CH4(16) <=> H2(3) + CH3(14)  # Reaction 43
-  rate-constant: {A: 6.6e+08, b: 1.62, Ea: 10.84}
-  note: |
-    Reaction index: Chemkin #43; RMG #43
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH4(16), CH3(14); H(4), H2(3); 
-- equation: H(4) + HCO(12) <=> H2(3) + CO(10)  # Reaction 44
-  rate-constant: {A: 7.34e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #44; RMG #44
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HCO(12), CO(10); H(4), H2(3); 
-- equation: H(4) + CH2O(15) <=> H2(3) + HCO(12)  # Reaction 45
-  rate-constant: {A: 5.74e+07, b: 1.9, Ea: 2.742}
-  note: |
-    Reaction index: Chemkin #45; RMG #45
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2O(15), HCO(12); H(4), H2(3); 
-- equation: H(4) + CH2OH(18) <=> H2(3) + CH2O(15)  # Reaction 46
-  rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #46; RMG #46
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2OH(18), CH2O(15); H(4), H2(3); 
-- equation: H(4) + CH2OH(18) <=> OH(5) + CH3(14)  # Reaction 47
-  rate-constant: {A: 1.65e+11, b: 0.65, Ea: -0.284}
-  note: |
-    Reaction index: Chemkin #47; RMG #47
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2OH(18), CH3(14); H(4), OH(5); 
-- equation: H(4) + CH2OH(18) <=> H2O(28) + CH2(S)(13)  # Reaction 48
-  rate-constant: {A: 3.28e+13, b: -0.09, Ea: 0.61}
-  note: |
-    Reaction index: Chemkin #48; RMG #48
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2OH(18), CH2(S)(13); H(4), H2O(28); 
-- equation: H(4) + CH3O(19) <=> H(4) + CH2OH(18)  # Reaction 49
-  rate-constant: {A: 4.15e+07, b: 1.63, Ea: 1.924}
-  note: |
-    Reaction index: Chemkin #49; RMG #49
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3O(19), CH2OH(18); H(4), H(4); 
-- equation: H(4) + CH3O(19) <=> H2(3) + CH2O(15)  # Reaction 50
-  rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #50; RMG #50
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3O(19), CH2O(15); H(4), H2(3); 
-- equation: H(4) + CH3O(19) <=> OH(5) + CH3(14)  # Reaction 51
-  rate-constant: {A: 1.5e+12, b: 0.5, Ea: -0.11}
-  note: |
-    Reaction index: Chemkin #51; RMG #51
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3O(19), CH3(14); H(4), OH(5); 
-- equation: H(4) + CH3O(19) <=> H2O(28) + CH2(S)(13)  # Reaction 52
-  rate-constant: {A: 2.62e+14, b: -0.23, Ea: 1.07}
-  note: |
-    Reaction index: Chemkin #52; RMG #52
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3O(19), CH2(S)(13); H(4), H2O(28); 
-- equation: H(4) + CH3OH(20) <=> H2(3) + CH2OH(18)  # Reaction 53
-  rate-constant: {A: 1.7e+07, b: 2.1, Ea: 4.87}
-  note: |
-    Reaction index: Chemkin #53; RMG #53
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3OH(20), CH2OH(18); H(4), H2(3); 
-- equation: H(4) + CH3OH(20) <=> H2(3) + CH3O(19)  # Reaction 54
-  rate-constant: {A: 4.2e+06, b: 2.1, Ea: 4.87}
-  note: |
-    Reaction index: Chemkin #54; RMG #54
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3OH(20), CH3O(19); H(4), H2(3); 
-- equation: H(4) + C2H3(24) <=> H2(3) + C2H2(22)  # Reaction 55
-  rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #55; RMG #55
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H3(24), C2H2(22); H(4), H2(3); 
-- equation: H(4) + C2H4(26) <=> H2(3) + C2H3(24)  # Reaction 56
-  rate-constant: {A: 1.325e+06, b: 2.53, Ea: 12.24}
-  note: |
-    Reaction index: Chemkin #56; RMG #56
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H4(26), C2H3(24); H(4), H2(3); 
-- equation: H(4) + C2H5(27) <=> H2(3) + C2H4(26)  # Reaction 57
-  rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #57; RMG #57
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H5(27), C2H4(26); H(4), H2(3); 
-- equation: H(4) + ethane(1) <=> H2(3) + C2H5(27)  # Reaction 58
-  rate-constant: {A: 1.15e+08, b: 1.9, Ea: 7.53}
-  note: |
-    Reaction index: Chemkin #58; RMG #58
-    Library reaction: GRI-Mech3.0
-    Flux pairs: ethane(1), C2H5(27); H(4), H2(3); 
-- equation: H(4) + HCCO(23) <=> CO(10) + CH2(S)(13)  # Reaction 59
-  rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #59; RMG #59
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HCCO(23), CO(10); H(4), CH2(S)(13); 
-- equation: H(4) + CH2CO(25) <=> H2(3) + HCCO(23)  # Reaction 60
-  rate-constant: {A: 5.0e+13, b: 0.0, Ea: 8.0}
-  note: |
-    Reaction index: Chemkin #60; RMG #60
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2CO(25), HCCO(23); H(4), H2(3); 
-- equation: H(4) + CH2CO(25) <=> CO(10) + CH3(14)  # Reaction 61
-  rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3.428}
-  note: |
-    Reaction index: Chemkin #61; RMG #61
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2CO(25), CO(10); H(4), CH3(14); 
-- equation: H(4) + HCCOH(30) <=> H(4) + CH2CO(25)  # Reaction 62
-  rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #62; RMG #62
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HCCOH(30), CH2CO(25); H(4), H(4); 
-- equation: OH(5) + H2(3) <=> H(4) + H2O(28)  # Reaction 63
-  rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3.43}
-  note: |
-    Reaction index: Chemkin #63; RMG #63
-    Library reaction: GRI-Mech3.0
-    Flux pairs: OH(5), H2O(28); H2(3), H(4); 
-- equation: OH(5) + OH(5) <=> O(2) + H2O(28)  # Reaction 64
-  rate-constant: {A: 3.57e+04, b: 2.4, Ea: -2.11}
-  note: |
-    Reaction index: Chemkin #64; RMG #64
-    Library reaction: GRI-Mech3.0
-    Flux pairs: OH(5), H2O(28); OH(5), O(2); 
-- equation: OH(5) + HO2(6) <=> O2(7) + H2O(28)  # Reaction 65
-  duplicate: true
-  rate-constant: {A: 1.45e+13, b: 0.0, Ea: -0.5}
-  note: |
-    Reaction index: Chemkin #65; RMG #65
-    Library reaction: GRI-Mech3.0
-- equation: OH(5) + HO2(6) <=> O2(7) + H2O(28)  # Reaction 66
-  duplicate: true
-  rate-constant: {A: 5.0e+15, b: 0.0, Ea: 17.33}
-  note: |
-    Reaction index: Chemkin #66; RMG #65
-    Library reaction: GRI-Mech3.0
-- equation: OH(5) + H2O2(8) <=> HO2(6) + H2O(28)  # Reaction 67
-  duplicate: true
-  rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.427}
-  note: |
-    Reaction index: Chemkin #67; RMG #66
-    Library reaction: GRI-Mech3.0
-- equation: OH(5) + H2O2(8) <=> HO2(6) + H2O(28)  # Reaction 68
-  duplicate: true
-  rate-constant: {A: 1.7e+18, b: 0.0, Ea: 29.41}
-  note: |
-    Reaction index: Chemkin #68; RMG #66
-    Library reaction: GRI-Mech3.0
-- equation: OH(5) + C(29) <=> H(4) + CO(10)  # Reaction 69
-  rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #69; RMG #67
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C(29), CO(10); OH(5), H(4); 
-- equation: OH(5) + CH(9) <=> H(4) + HCO(12)  # Reaction 70
-  rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #70; RMG #68
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH(9), HCO(12); OH(5), H(4); 
-- equation: OH(5) + CH2(11) <=> H(4) + CH2O(15)  # Reaction 71
-  rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #71; RMG #69
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(11), CH2O(15); OH(5), H(4); 
-- equation: OH(5) + CH2(11) <=> H2O(28) + CH(9)  # Reaction 72
-  rate-constant: {A: 1.13e+07, b: 2.0, Ea: 3.0}
-  note: |
-    Reaction index: Chemkin #72; RMG #70
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(11), CH(9); OH(5), H2O(28); 
-- equation: OH(5) + CH2(S)(13) <=> H(4) + CH2O(15)  # Reaction 73
-  rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #73; RMG #71
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(S)(13), CH2O(15); OH(5), H(4); 
-- equation: OH(5) + CH3(14) <=> H2O(28) + CH2(11)  # Reaction 74
-  rate-constant: {A: 5.6e+07, b: 1.6, Ea: 5.42}
-  note: |
-    Reaction index: Chemkin #74; RMG #72
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3(14), CH2(11); OH(5), H2O(28); 
-- equation: OH(5) + CH3(14) <=> H2O(28) + CH2(S)(13)  # Reaction 75
-  rate-constant: {A: 6.44e+17, b: -1.34, Ea: 1.417}
-  note: |
-    Reaction index: Chemkin #75; RMG #73
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3(14), CH2(S)(13); OH(5), H2O(28); 
-- equation: OH(5) + CH4(16) <=> H2O(28) + CH3(14)  # Reaction 76
-  rate-constant: {A: 1.0e+08, b: 1.6, Ea: 3.12}
-  note: |
-    Reaction index: Chemkin #76; RMG #74
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH4(16), CH3(14); OH(5), H2O(28); 
-- equation: OH(5) + CO(10) <=> H(4) + CO2(17)  # Reaction 77
-  rate-constant: {A: 4.76e+07, b: 1.228, Ea: 0.07}
-  note: |
-    Reaction index: Chemkin #77; RMG #75
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CO(10), CO2(17); OH(5), H(4); 
-- equation: OH(5) + HCO(12) <=> H2O(28) + CO(10)  # Reaction 78
-  rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #78; RMG #76
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HCO(12), CO(10); OH(5), H2O(28); 
-- equation: OH(5) + CH2O(15) <=> H2O(28) + HCO(12)  # Reaction 79
-  rate-constant: {A: 3.43e+09, b: 1.18, Ea: -0.447}
-  note: |
-    Reaction index: Chemkin #79; RMG #77
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2O(15), HCO(12); OH(5), H2O(28); 
-- equation: OH(5) + CH2OH(18) <=> H2O(28) + CH2O(15)  # Reaction 80
-  rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #80; RMG #78
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2OH(18), CH2O(15); OH(5), H2O(28); 
-- equation: OH(5) + CH3O(19) <=> H2O(28) + CH2O(15)  # Reaction 81
-  rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #81; RMG #79
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3O(19), CH2O(15); OH(5), H2O(28); 
-- equation: OH(5) + CH3OH(20) <=> H2O(28) + CH2OH(18)  # Reaction 82
-  rate-constant: {A: 1.44e+06, b: 2.0, Ea: -0.84}
-  note: |
-    Reaction index: Chemkin #82; RMG #80
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3OH(20), CH2OH(18); OH(5), H2O(28); 
-- equation: OH(5) + CH3OH(20) <=> H2O(28) + CH3O(19)  # Reaction 83
-  rate-constant: {A: 6.3e+06, b: 2.0, Ea: 1.5}
-  note: |
-    Reaction index: Chemkin #83; RMG #81
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3OH(20), CH3O(19); OH(5), H2O(28); 
-- equation: OH(5) + C2H(21) <=> H(4) + HCCO(23)  # Reaction 84
-  rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #84; RMG #82
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H(21), HCCO(23); OH(5), H(4); 
-- equation: OH(5) + C2H2(22) <=> H(4) + CH2CO(25)  # Reaction 85
-  rate-constant: {A: 2.18e-04, b: 4.5, Ea: -1.0}
-  note: |
-    Reaction index: Chemkin #85; RMG #83
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H2(22), CH2CO(25); OH(5), H(4); 
-- equation: OH(5) + C2H2(22) <=> H(4) + HCCOH(30)  # Reaction 86
-  rate-constant: {A: 5.04e+05, b: 2.3, Ea: 13.5}
-  note: |
-    Reaction index: Chemkin #86; RMG #84
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H2(22), HCCOH(30); OH(5), H(4); 
-- equation: OH(5) + C2H2(22) <=> H2O(28) + C2H(21)  # Reaction 87
-  rate-constant: {A: 3.37e+07, b: 2.0, Ea: 14.0}
-  note: |
-    Reaction index: Chemkin #87; RMG #85
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H2(22), C2H(21); OH(5), H2O(28); 
-- equation: OH(5) + C2H2(22) <=> CO(10) + CH3(14)  # Reaction 88
-  rate-constant: {A: 4.83e-04, b: 4.0, Ea: -2.0}
-  note: |
-    Reaction index: Chemkin #88; RMG #86
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H2(22), CO(10); OH(5), CH3(14); 
-- equation: OH(5) + C2H3(24) <=> H2O(28) + C2H2(22)  # Reaction 89
-  rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #89; RMG #87
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H3(24), C2H2(22); OH(5), H2O(28); 
-- equation: OH(5) + C2H4(26) <=> H2O(28) + C2H3(24)  # Reaction 90
-  rate-constant: {A: 3.6e+06, b: 2.0, Ea: 2.5}
-  note: |
-    Reaction index: Chemkin #90; RMG #88
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H4(26), C2H3(24); OH(5), H2O(28); 
-- equation: OH(5) + ethane(1) <=> H2O(28) + C2H5(27)  # Reaction 91
-  rate-constant: {A: 3.54e+06, b: 2.12, Ea: 0.87}
-  note: |
-    Reaction index: Chemkin #91; RMG #89
-    Library reaction: GRI-Mech3.0
-    Flux pairs: ethane(1), C2H5(27); OH(5), H2O(28); 
-- equation: OH(5) + CH2CO(25) <=> H2O(28) + HCCO(23)  # Reaction 92
-  rate-constant: {A: 7.5e+12, b: 0.0, Ea: 2.0}
-  note: |
-    Reaction index: Chemkin #92; RMG #90
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2CO(25), HCCO(23); OH(5), H2O(28); 
-- equation: HO2(6) + HO2(6) <=> O2(7) + H2O2(8)  # Reaction 93
-  duplicate: true
-  rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1.63}
-  note: |
-    Reaction index: Chemkin #93; RMG #91
-    Library reaction: GRI-Mech3.0
-- equation: HO2(6) + HO2(6) <=> O2(7) + H2O2(8)  # Reaction 94
-  duplicate: true
-  rate-constant: {A: 4.2e+14, b: 0.0, Ea: 12.0}
-  note: |
-    Reaction index: Chemkin #94; RMG #91
-    Library reaction: GRI-Mech3.0
-- equation: HO2(6) + CH2(11) <=> OH(5) + CH2O(15)  # Reaction 95
-  rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #95; RMG #92
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(11), CH2O(15); HO2(6), OH(5); 
-- equation: HO2(6) + CH3(14) <=> O2(7) + CH4(16)  # Reaction 96
-  rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #96; RMG #93
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3(14), CH4(16); HO2(6), O2(7); 
-- equation: HO2(6) + CH3(14) <=> OH(5) + CH3O(19)  # Reaction 97
-  rate-constant: {A: 3.78e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #97; RMG #94
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3(14), CH3O(19); HO2(6), OH(5); 
-- equation: HO2(6) + CO(10) <=> OH(5) + CO2(17)  # Reaction 98
-  rate-constant: {A: 1.5e+14, b: 0.0, Ea: 23.6}
-  note: |
-    Reaction index: Chemkin #98; RMG #95
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CO(10), CO2(17); HO2(6), OH(5); 
-- equation: HO2(6) + CH2O(15) <=> H2O2(8) + HCO(12)  # Reaction 99
-  rate-constant: {A: 5.6e+06, b: 2.0, Ea: 12.0}
-  note: |
-    Reaction index: Chemkin #99; RMG #96
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2O(15), HCO(12); HO2(6), H2O2(8); 
-- equation: O2(7) + C(29) <=> O(2) + CO(10)  # Reaction 100
-  rate-constant: {A: 5.8e+13, b: 0.0, Ea: 0.576}
-  note: |
-    Reaction index: Chemkin #100; RMG #97
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C(29), CO(10); O2(7), O(2); 
-- equation: C(29) + CH2(11) <=> H(4) + C2H(21)  # Reaction 101
-  rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #101; RMG #98
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(11), C2H(21); C(29), H(4); 
-- equation: C(29) + CH3(14) <=> H(4) + C2H2(22)  # Reaction 102
-  rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #102; RMG #99
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3(14), C2H2(22); C(29), H(4); 
-- equation: O2(7) + CH(9) <=> O(2) + HCO(12)  # Reaction 103
-  rate-constant: {A: 6.71e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #103; RMG #100
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH(9), HCO(12); O2(7), O(2); 
-- equation: H2(3) + CH(9) <=> H(4) + CH2(11)  # Reaction 104
-  rate-constant: {A: 1.08e+14, b: 0.0, Ea: 3.11}
-  note: |
-    Reaction index: Chemkin #104; RMG #101
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH(9), CH2(11); H2(3), H(4); 
-- equation: H2O(28) + CH(9) <=> H(4) + CH2O(15)  # Reaction 105
-  rate-constant: {A: 5.71e+12, b: 0.0, Ea: -0.755}
-  note: |
-    Reaction index: Chemkin #105; RMG #102
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH(9), CH2O(15); H2O(28), H(4); 
-- equation: CH(9) + CH2(11) <=> H(4) + C2H2(22)  # Reaction 106
-  rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #106; RMG #103
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(11), C2H2(22); CH(9), H(4); 
-- equation: CH(9) + CH3(14) <=> H(4) + C2H3(24)  # Reaction 107
-  rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #107; RMG #104
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3(14), C2H3(24); CH(9), H(4); 
-- equation: CH(9) + CH4(16) <=> H(4) + C2H4(26)  # Reaction 108
-  rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #108; RMG #105
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH4(16), C2H4(26); CH(9), H(4); 
-- equation: CO2(17) + CH(9) <=> CO(10) + HCO(12)  # Reaction 109
-  rate-constant: {A: 1.9e+14, b: 0.0, Ea: 15.792}
-  note: |
-    Reaction index: Chemkin #109; RMG #106
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CO2(17), HCO(12); CH(9), CO(10); 
-- equation: CH(9) + CH2O(15) <=> H(4) + CH2CO(25)  # Reaction 110
-  rate-constant: {A: 9.46e+13, b: 0.0, Ea: -0.515}
-  note: |
-    Reaction index: Chemkin #110; RMG #107
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2O(15), CH2CO(25); CH(9), H(4); 
-- equation: CH(9) + HCCO(23) <=> CO(10) + C2H2(22)  # Reaction 111
-  rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #111; RMG #108
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HCCO(23), C2H2(22); CH(9), CO(10); 
-- equation: O2(7) + CH2(11) => H(4) + OH(5) + CO(10)  # Reaction 112
-  rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.5}
-  note: |
-    Reaction index: Chemkin #112; RMG #109
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(11), CO(10); O2(7), H(4); O2(7), OH(5); 
-- equation: H2(3) + CH2(11) <=> H(4) + CH3(14)  # Reaction 113
-  rate-constant: {A: 5.0e+05, b: 2.0, Ea: 7.23}
-  note: |
-    Reaction index: Chemkin #113; RMG #110
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(11), CH3(14); H2(3), H(4); 
-- equation: CH2(11) + CH2(11) <=> H2(3) + C2H2(22)  # Reaction 114
-  rate-constant: {A: 1.6e+15, b: 0.0, Ea: 11.944}
-  note: |
-    Reaction index: Chemkin #114; RMG #111
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(11), C2H2(22); CH2(11), H2(3); 
-- equation: CH2(11) + CH3(14) <=> H(4) + C2H4(26)  # Reaction 115
-  rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #115; RMG #112
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3(14), C2H4(26); CH2(11), H(4); 
-- equation: CH2(11) + CH4(16) <=> CH3(14) + CH3(14)  # Reaction 116
-  rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8.27}
-  note: |
-    Reaction index: Chemkin #116; RMG #113
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH4(16), CH3(14); CH2(11), CH3(14); 
-- equation: CH2(11) + HCCO(23) <=> CO(10) + C2H3(24)  # Reaction 117
-  rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #117; RMG #114
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HCCO(23), C2H3(24); CH2(11), CO(10); 
-- equation: O2(7) + CH2(S)(13) <=> H(4) + OH(5) + CO(10)  # Reaction 118
-  rate-constant: {A: 2.8e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #118; RMG #115
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(S)(13), CO(10); O2(7), H(4); O2(7), OH(5); 
-- equation: O2(7) + CH2(S)(13) <=> H2O(28) + CO(10)  # Reaction 119
-  rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #119; RMG #116
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(S)(13), CO(10); O2(7), H2O(28); 
-- equation: H2(3) + CH2(S)(13) <=> H(4) + CH3(14)  # Reaction 120
-  rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #120; RMG #117
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(S)(13), CH3(14); H2(3), H(4); 
-- equation: H2O(28) + CH2(S)(13) <=> H2O(28) + CH2(11)  # Reaction 121
-  rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #121; RMG #118
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(S)(13), CH2(11); H2O(28), H2O(28); 
-- equation: CH2(S)(13) + CH3(14) <=> H(4) + C2H4(26)  # Reaction 122
-  rate-constant: {A: 1.2e+13, b: 0.0, Ea: -0.57}
-  note: |
-    Reaction index: Chemkin #122; RMG #119
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3(14), C2H4(26); CH2(S)(13), H(4); 
-- equation: CH2(S)(13) + CH4(16) <=> CH3(14) + CH3(14)  # Reaction 123
-  rate-constant: {A: 1.6e+13, b: 0.0, Ea: -0.57}
-  note: |
-    Reaction index: Chemkin #123; RMG #120
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH4(16), CH3(14); CH2(S)(13), CH3(14); 
-- equation: CO(10) + CH2(S)(13) <=> CO(10) + CH2(11)  # Reaction 124
-  rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #124; RMG #121
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CO(10), CO(10); CH2(S)(13), CH2(11); 
-- equation: CO2(17) + CH2(S)(13) <=> CO2(17) + CH2(11)  # Reaction 125
-  rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #125; RMG #122
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CO2(17), CO2(17); CH2(S)(13), CH2(11); 
-- equation: CO2(17) + CH2(S)(13) <=> CO(10) + CH2O(15)  # Reaction 126
-  rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #126; RMG #123
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CO2(17), CH2O(15); CH2(S)(13), CO(10); 
-- equation: CH2(S)(13) + ethane(1) <=> CH3(14) + C2H5(27)  # Reaction 127
-  rate-constant: {A: 4.0e+13, b: 0.0, Ea: -0.55}
-  note: |
-    Reaction index: Chemkin #127; RMG #124
-    Library reaction: GRI-Mech3.0
-    Flux pairs: ethane(1), C2H5(27); CH2(S)(13), CH3(14); 
-- equation: O2(7) + CH3(14) <=> O(2) + CH3O(19)  # Reaction 128
-  rate-constant: {A: 3.56e+13, b: 0.0, Ea: 30.48}
-  note: |
-    Reaction index: Chemkin #128; RMG #125
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3(14), CH3O(19); O2(7), O(2); 
-- equation: O2(7) + CH3(14) <=> OH(5) + CH2O(15)  # Reaction 129
-  rate-constant: {A: 2.31e+12, b: 0.0, Ea: 20.315}
-  note: |
-    Reaction index: Chemkin #129; RMG #126
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3(14), CH2O(15); O2(7), OH(5); 
-- equation: H2O2(8) + CH3(14) <=> HO2(6) + CH4(16)  # Reaction 130
-  rate-constant: {A: 2.45e+04, b: 2.47, Ea: 5.18}
-  note: |
-    Reaction index: Chemkin #130; RMG #127
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3(14), CH4(16); H2O2(8), HO2(6); 
-- equation: CH3(14) + CH3(14) <=> H(4) + C2H5(27)  # Reaction 131
-  rate-constant: {A: 6.84e+12, b: 0.1, Ea: 10.6}
-  note: |
-    Reaction index: Chemkin #131; RMG #128
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3(14), C2H5(27); CH3(14), H(4); 
-- equation: HCO(12) + CH3(14) <=> CO(10) + CH4(16)  # Reaction 132
-  rate-constant: {A: 2.648e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #132; RMG #129
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HCO(12), CO(10); CH3(14), CH4(16); 
-- equation: CH2O(15) + CH3(14) <=> HCO(12) + CH4(16)  # Reaction 133
-  rate-constant: {A: 3320.0, b: 2.81, Ea: 5.86}
-  note: |
-    Reaction index: Chemkin #133; RMG #130
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2O(15), HCO(12); CH3(14), CH4(16); 
-- equation: CH3(14) + CH3OH(20) <=> CH2OH(18) + CH4(16)  # Reaction 134
-  rate-constant: {A: 3.0e+07, b: 1.5, Ea: 9.94}
-  note: |
-    Reaction index: Chemkin #134; RMG #131
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3OH(20), CH2OH(18); CH3(14), CH4(16); 
-- equation: CH3(14) + CH3OH(20) <=> CH3O(19) + CH4(16)  # Reaction 135
-  rate-constant: {A: 1.0e+07, b: 1.5, Ea: 9.94}
-  note: |
-    Reaction index: Chemkin #135; RMG #132
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3OH(20), CH3O(19); CH3(14), CH4(16); 
-- equation: CH3(14) + C2H4(26) <=> CH4(16) + C2H3(24)  # Reaction 136
-  rate-constant: {A: 2.27e+05, b: 2.0, Ea: 9.2}
-  note: |
-    Reaction index: Chemkin #136; RMG #133
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H4(26), C2H3(24); CH3(14), CH4(16); 
-- equation: CH3(14) + ethane(1) <=> CH4(16) + C2H5(27)  # Reaction 137
-  rate-constant: {A: 6.14e+06, b: 1.74, Ea: 10.45}
-  note: |
-    Reaction index: Chemkin #137; RMG #134
-    Library reaction: GRI-Mech3.0
-    Flux pairs: ethane(1), C2H5(27); CH3(14), CH4(16); 
-- equation: H2O(28) + HCO(12) <=> H(4) + H2O(28) + CO(10)  # Reaction 138
-  rate-constant: {A: 1.5e+18, b: -1.0, Ea: 17.0}
-  note: |
-    Reaction index: Chemkin #138; RMG #135
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HCO(12), CO(10); H2O(28), H(4); H2O(28), H2O(28); 
-- equation: O2(7) + HCO(12) <=> HO2(6) + CO(10)  # Reaction 139
-  rate-constant: {A: 1.345e+13, b: 0.0, Ea: 0.4}
-  note: |
-    Reaction index: Chemkin #139; RMG #136
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HCO(12), CO(10); O2(7), HO2(6); 
-- equation: O2(7) + CH2OH(18) <=> HO2(6) + CH2O(15)  # Reaction 140
-  rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.9}
-  note: |
-    Reaction index: Chemkin #140; RMG #137
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2OH(18), CH2O(15); O2(7), HO2(6); 
-- equation: O2(7) + CH3O(19) <=> HO2(6) + CH2O(15)  # Reaction 141
-  rate-constant: {A: 4.28e-13, b: 7.6, Ea: -3.53}
-  note: |
-    Reaction index: Chemkin #141; RMG #138
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3O(19), CH2O(15); O2(7), HO2(6); 
-- equation: O2(7) + C2H(21) <=> CO(10) + HCO(12)  # Reaction 142
-  rate-constant: {A: 1.0e+13, b: 0.0, Ea: -0.755}
-  note: |
-    Reaction index: Chemkin #142; RMG #139
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H(21), HCO(12); O2(7), CO(10); 
-- equation: H2(3) + C2H(21) <=> H(4) + C2H2(22)  # Reaction 143
-  rate-constant: {A: 5.68e+10, b: 0.9, Ea: 1.993}
-  note: |
-    Reaction index: Chemkin #143; RMG #140
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H(21), C2H2(22); H2(3), H(4); 
-- equation: O2(7) + C2H3(24) <=> HCO(12) + CH2O(15)  # Reaction 144
-  rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1.015}
-  note: |
-    Reaction index: Chemkin #144; RMG #141
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H3(24), CH2O(15); O2(7), HCO(12); 
-- equation: O2(7) + C2H5(27) <=> HO2(6) + C2H4(26)  # Reaction 145
-  rate-constant: {A: 8.4e+11, b: 0.0, Ea: 3.875}
-  note: |
-    Reaction index: Chemkin #145; RMG #142
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H5(27), C2H4(26); O2(7), HO2(6); 
-- equation: O2(7) + HCCO(23) <=> OH(5) + CO(10) + CO(10)  # Reaction 146
-  rate-constant: {A: 3.2e+12, b: 0.0, Ea: 0.854}
-  note: |
-    Reaction index: Chemkin #146; RMG #143
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HCCO(23), CO(10); O2(7), OH(5); O2(7), CO(10); 
-- equation: HCCO(23) + HCCO(23) <=> CO(10) + CO(10) + C2H2(22)  # Reaction 147
-  rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #147; RMG #144
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HCCO(23), C2H2(22); HCCO(23), CO(10); HCCO(23), CO(10); 
-- equation: O(2) + CH3(14) => H(4) + H2(3) + CO(10)  # Reaction 148
-  rate-constant: {A: 3.37e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #148; RMG #145
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3(14), CO(10); O(2), H(4); O(2), H2(3); 
-- equation: O(2) + C2H4(26) <=> H(4) + CH2CHO(31)  # Reaction 149
-  rate-constant: {A: 6.7e+06, b: 1.83, Ea: 0.22}
-  note: |
-    Reaction index: Chemkin #149; RMG #146
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H4(26), CH2CHO(31); O(2), H(4); 
-- equation: O(2) + C2H5(27) <=> H(4) + CH3CHO(32)  # Reaction 150
-  rate-constant: {A: 1.096e+14, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #150; RMG #147
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H5(27), CH3CHO(32); O(2), H(4); 
-- equation: OH(5) + CH3(14) => H2(3) + CH2O(15)  # Reaction 151
-  rate-constant: {A: 8.0e+09, b: 0.5, Ea: -1.755}
-  note: |
-    Reaction index: Chemkin #151; RMG #148
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3(14), CH2O(15); OH(5), H2(3); 
-- equation: O2(7) + CH2(11) => H(4) + H(4) + CO2(17)  # Reaction 152
-  rate-constant: {A: 5.8e+12, b: 0.0, Ea: 1.5}
-  note: |
-    Reaction index: Chemkin #152; RMG #149
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(11), CO2(17); O2(7), H(4); O2(7), H(4); 
-- equation: O2(7) + CH2(11) <=> O(2) + CH2O(15)  # Reaction 153
-  rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.5}
-  note: |
-    Reaction index: Chemkin #153; RMG #150
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(11), CH2O(15); O2(7), O(2); 
-- equation: CH2(11) + CH2(11) => H(4) + H(4) + C2H2(22)  # Reaction 154
-  rate-constant: {A: 2.0e+14, b: 0.0, Ea: 10.989}
-  note: |
-    Reaction index: Chemkin #154; RMG #151
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(11), C2H2(22); CH2(11), H(4); CH2(11), H(4); 
-- equation: H2O(28) + CH2(S)(13) => H2(3) + CH2O(15)  # Reaction 155
-  rate-constant: {A: 6.82e+10, b: 0.25, Ea: -0.935}
-  note: |
-    Reaction index: Chemkin #155; RMG #152
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2(S)(13), CH2O(15); H2O(28), H2(3); 
-- equation: O2(7) + C2H3(24) <=> O(2) + CH2CHO(31)  # Reaction 156
-  rate-constant: {A: 3.03e+11, b: 0.29, Ea: 0.011}
-  note: |
-    Reaction index: Chemkin #156; RMG #153
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H3(24), CH2CHO(31); O2(7), O(2); 
-- equation: O2(7) + C2H3(24) <=> HO2(6) + C2H2(22)  # Reaction 157
-  rate-constant: {A: 1.337e+06, b: 1.61, Ea: -0.384}
-  note: |
-    Reaction index: Chemkin #157; RMG #154
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H3(24), C2H2(22); O2(7), HO2(6); 
-- equation: O(2) + CH3CHO(32) <=> OH(5) + CH2CHO(31)  # Reaction 158
-  rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1.808}
-  note: |
-    Reaction index: Chemkin #158; RMG #155
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3CHO(32), CH2CHO(31); O(2), OH(5); 
-- equation: O(2) + CH3CHO(32) => OH(5) + CO(10) + CH3(14)  # Reaction 159
-  rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1.808}
-  note: |
-    Reaction index: Chemkin #159; RMG #156
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3CHO(32), CO(10); O(2), OH(5); O(2), CH3(14); 
-- equation: O2(7) + CH3CHO(32) => HO2(6) + CO(10) + CH3(14)  # Reaction 160
-  rate-constant: {A: 3.01e+13, b: 0.0, Ea: 39.15}
-  note: |
-    Reaction index: Chemkin #160; RMG #157
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3CHO(32), CO(10); O2(7), HO2(6); O2(7), CH3(14); 
-- equation: H(4) + CH3CHO(32) <=> H2(3) + CH2CHO(31)  # Reaction 161
-  rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2.405}
-  note: |
-    Reaction index: Chemkin #161; RMG #158
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3CHO(32), CH2CHO(31); H(4), H2(3); 
-- equation: H(4) + CH3CHO(32) => H2(3) + CO(10) + CH3(14)  # Reaction 162
-  rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2.405}
-  note: |
-    Reaction index: Chemkin #162; RMG #159
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3CHO(32), CO(10); H(4), H2(3); H(4), CH3(14); 
-- equation: OH(5) + CH3CHO(32) => H2O(28) + CO(10) + CH3(14)  # Reaction 163
-  rate-constant: {A: 2.343e+10, b: 0.73, Ea: -1.113}
-  note: |
-    Reaction index: Chemkin #163; RMG #160
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3CHO(32), CO(10); OH(5), H2O(28); OH(5), CH3(14); 
-- equation: HO2(6) + CH3CHO(32) => H2O2(8) + CO(10) + CH3(14)  # Reaction 164
-  rate-constant: {A: 3.01e+12, b: 0.0, Ea: 11.923}
-  note: |
-    Reaction index: Chemkin #164; RMG #161
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3CHO(32), CO(10); HO2(6), H2O2(8); HO2(6), CH3(14); 
-- equation: CH3(14) + CH3CHO(32) => CO(10) + CH3(14) + CH4(16)  # Reaction 165
-  rate-constant: {A: 2.72e+06, b: 1.77, Ea: 5.92}
-  note: |
-    Reaction index: Chemkin #165; RMG #162
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3CHO(32), CO(10); CH3(14), CH3(14); CH3(14), CH4(16); 
-- equation: O(2) + CH2CHO(31) => H(4) + CO2(17) + CH2(11)  # Reaction 166
-  rate-constant: {A: 1.5e+14, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #166; RMG #163
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2CHO(31), CO2(17); O(2), H(4); O(2), CH2(11); 
-- equation: O2(7) + CH2CHO(31) => OH(5) + CO(10) + CH2O(15)  # Reaction 167
-  rate-constant: {A: 1.81e+10, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #167; RMG #164
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2CHO(31), CH2O(15); O2(7), OH(5); O2(7), CO(10); 
-- equation: O2(7) + CH2CHO(31) => OH(5) + HCO(12) + HCO(12)  # Reaction 168
-  rate-constant: {A: 2.35e+10, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #168; RMG #165
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2CHO(31), HCO(12); O2(7), OH(5); O2(7), HCO(12); 
-- equation: H(4) + CH2CHO(31) <=> HCO(12) + CH3(14)  # Reaction 169
-  rate-constant: {A: 2.2e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #169; RMG #166
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2CHO(31), HCO(12); H(4), CH3(14); 
-- equation: H(4) + CH2CHO(31) <=> H2(3) + CH2CO(25)  # Reaction 170
-  rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #170; RMG #167
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2CHO(31), CH2CO(25); H(4), H2(3); 
-- equation: OH(5) + CH2CHO(31) <=> H2O(28) + CH2CO(25)  # Reaction 171
-  rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #171; RMG #168
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2CHO(31), CH2CO(25); OH(5), H2O(28); 
-- equation: OH(5) + CH2CHO(31) <=> HCO(12) + CH2OH(18)  # Reaction 172
-  rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #172; RMG #169
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH2CHO(31), CH2OH(18); OH(5), HCO(12); 
-- equation: O(2) + O(2) + M <=> O2(7) + M  # Reaction 173
-  type: three-body
-  rate-constant: {A: 1.2e+17, b: -1.0, Ea: 0.0}
-  efficiencies: {CO2(17): 3.6, CH4(16): 2.0, ethane(1): 3.0, H2O(28): 
-      15.4, H2(3): 2.4, Ar: 0.83}
-  note: |
-    Reaction index: Chemkin #173; RMG #170
-    Library reaction: GRI-Mech3.0
-    Flux pairs: O(2), O2(7); O(2), O2(7); 
-- equation: O(2) + H(4) + M <=> OH(5) + M  # Reaction 174
-  type: three-body
-  rate-constant: {A: 5.0e+17, b: -1.0, Ea: 0.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #174; RMG #171
-    Library reaction: GRI-Mech3.0
-    Flux pairs: O(2), OH(5); H(4), OH(5); 
-- equation: O2(7) + H(4) + M <=> HO2(6) + M  # Reaction 175
-  type: three-body
-  rate-constant: {A: 2.8e+18, b: -0.86, Ea: 0.0}
-  efficiencies: {CO2(17): 1.5, ethane(1): 1.5, H2O(28): 0.0, O2(7): 
-      0.0, N2: 0.0, Ar: 0.0}
-  note: |
-    Reaction index: Chemkin #175; RMG #172
-    Library reaction: GRI-Mech3.0
-    Flux pairs: O2(7), HO2(6); H(4), HO2(6); 
-- equation: H(4) + H(4) + M <=> H2(3) + M  # Reaction 176
-  type: three-body
-  rate-constant: {A: 1.0e+18, b: -1.0, Ea: 0.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 0.0, ethane(1): 3.0, H2O(28): 
-      0.0, H2(3): 0.0, Ar: 0.63}
-  note: |
-    Reaction index: Chemkin #176; RMG #173
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H(4), H2(3); H(4), H2(3); 
-- equation: H(4) + OH(5) + M <=> H2O(28) + M  # Reaction 177
-  type: three-body
-  rate-constant: {A: 2.2e+22, b: -2.0, Ea: 0.0}
-  efficiencies: {ethane(1): 3.0, CH4(16): 2.0, H2(3): 0.73, H2O(28): 
-      3.65, Ar: 0.38}
-  note: |
-    Reaction index: Chemkin #177; RMG #174
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H(4), H2O(28); OH(5), H2O(28); 
-- equation: HCO(12) + M <=> H(4) + CO(10) + M  # Reaction 178
-  type: three-body
-  rate-constant: {A: 1.87e+17, b: -1.0, Ea: 17.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      0.0, H2(3): 2.0}
-  note: |
-    Reaction index: Chemkin #178; RMG #175
-    Library reaction: GRI-Mech3.0
-    Flux pairs: HCO(12), H(4); HCO(12), CO(10); 
-- equation: O(2) + CO(10) (+M) <=> CO2(17) (+M)  # Reaction 179
-  type: falloff
-  low-P-rate-constant: {A: 6.02e+14, b: 0.0, Ea: 3.0}
-  high-P-rate-constant: {A: 1.8e+10, b: 0.0, Ea: 2.385}
-  efficiencies: {CH4(16): 2.0, CO2(17): 3.5, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, O2(7): 6.0, Ar: 0.5}
-  note: |
-    Reaction index: Chemkin #179; RMG #176
-    Library reaction: GRI-Mech3.0
-    Flux pairs: O(2), CO2(17); CO(10), CO2(17); 
-- equation: H(4) + CH2(11) (+M) <=> CH3(14) (+M)  # Reaction 180
-  type: falloff
-  low-P-rate-constant: {A: 1.04e+26, b: -2.76, Ea: 1.6}
-  high-P-rate-constant: {A: 6.0e+14, b: 0.0, Ea: 0.0}
-  Troe: {A: 0.562, T3: 91.0, T1: 5840.0, T2: 8550.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #180; RMG #177
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H(4), CH3(14); CH2(11), CH3(14); 
-- equation: H(4) + CH3(14) (+M) <=> CH4(16) (+M)  # Reaction 181
-  type: falloff
-  low-P-rate-constant: {A: 2.62e+33, b: -4.76, Ea: 2.44}
-  high-P-rate-constant: {A: 1.39e+16, b: -0.534, Ea: 0.536}
-  Troe: {A: 0.783, T3: 74.0, T1: 2940.0, T2: 6960.0}
-  efficiencies: {CH4(16): 3.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #181; RMG #178
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H(4), CH4(16); CH3(14), CH4(16); 
-- equation: H(4) + HCO(12) (+M) <=> CH2O(15) (+M)  # Reaction 182
-  type: falloff
-  low-P-rate-constant: {A: 2.47e+24, b: -2.57, Ea: 0.425}
-  high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -0.26}
-  Troe: {A: 0.7824, T3: 271.0, T1: 2760.0, T2: 6570.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #182; RMG #179
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H(4), CH2O(15); HCO(12), CH2O(15); 
-- equation: H(4) + CH2O(15) (+M) <=> CH2OH(18) (+M)  # Reaction 183
-  type: falloff
-  low-P-rate-constant: {A: 1.27e+32, b: -4.82, Ea: 6.53}
-  high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 3.6}
-  Troe: {A: 0.7187, T3: 103.0, T1: 1290.0, T2: 4160.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0}
-  note: |
-    Reaction index: Chemkin #183; RMG #180
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H(4), CH2OH(18); CH2O(15), CH2OH(18); 
-- equation: H(4) + CH2O(15) (+M) <=> CH3O(19) (+M)  # Reaction 184
-  type: falloff
-  low-P-rate-constant: {A: 2.2e+30, b: -4.8, Ea: 5.56}
-  high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 2.6}
-  Troe: {A: 0.758, T3: 94.0, T1: 1560.0, T2: 4200.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0}
-  note: |
-    Reaction index: Chemkin #184; RMG #181
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H(4), CH3O(19); CH2O(15), CH3O(19); 
-- equation: H(4) + CH2OH(18) (+M) <=> CH3OH(20) (+M)  # Reaction 185
-  type: falloff
-  low-P-rate-constant: {A: 4.36e+31, b: -4.65, Ea: 5.08}
-  high-P-rate-constant: {A: 1.055e+12, b: 0.5, Ea: 0.086}
-  Troe: {A: 0.6, T3: 100.0, T1: 9.0e+04, T2: 1.0e+04}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0}
-  note: |
-    Reaction index: Chemkin #185; RMG #182
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H(4), CH3OH(20); CH2OH(18), CH3OH(20); 
-- equation: H(4) + CH3O(19) (+M) <=> CH3OH(20) (+M)  # Reaction 186
-  type: falloff
-  low-P-rate-constant: {A: 4.66e+41, b: -7.44, Ea: 14.08}
-  high-P-rate-constant: {A: 2.43e+12, b: 0.515, Ea: 0.05}
-  Troe: {A: 0.7, T3: 100.0, T1: 9.0e+04, T2: 1.0e+04}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0}
-  note: |
-    Reaction index: Chemkin #186; RMG #183
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H(4), CH3OH(20); CH3O(19), CH3OH(20); 
-- equation: H(4) + C2H(21) (+M) <=> C2H2(22) (+M)  # Reaction 187
-  type: falloff
-  low-P-rate-constant: {A: 3.75e+33, b: -4.8, Ea: 1.9}
-  high-P-rate-constant: {A: 1.0e+17, b: -1.0, Ea: 0.0}
-  Troe: {A: 0.6464, T3: 132.0, T1: 1320.0, T2: 5570.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #187; RMG #184
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H(4), C2H2(22); C2H(21), C2H2(22); 
-- equation: H(4) + C2H2(22) (+M) <=> C2H3(24) (+M)  # Reaction 188
-  type: falloff
-  low-P-rate-constant: {A: 3.8e+40, b: -7.27, Ea: 7.22}
-  high-P-rate-constant: {A: 5.6e+12, b: 0.0, Ea: 2.4}
-  Troe: {A: 0.7507, T3: 98.5, T1: 1300.0, T2: 4170.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #188; RMG #185
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H(4), C2H3(24); C2H2(22), C2H3(24); 
-- equation: H(4) + C2H3(24) (+M) <=> C2H4(26) (+M)  # Reaction 189
-  type: falloff
-  low-P-rate-constant: {A: 1.4e+30, b: -3.86, Ea: 3.32}
-  high-P-rate-constant: {A: 6.08e+12, b: 0.27, Ea: 0.28}
-  Troe: {A: 0.782, T3: 208.0, T1: 2660.0, T2: 6100.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #189; RMG #186
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H(4), C2H4(26); C2H3(24), C2H4(26); 
-- equation: H(4) + C2H4(26) (+M) <=> C2H5(27) (+M)  # Reaction 190
-  type: falloff
-  low-P-rate-constant: {A: 6.0e+41, b: -7.62, Ea: 6.97}
-  high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 1.82}
-  Troe: {A: 0.9753, T3: 210.0, T1: 984.0, T2: 4370.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #190; RMG #187
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H(4), C2H5(27); C2H4(26), C2H5(27); 
-- equation: H(4) + C2H5(27) (+M) <=> ethane(1) (+M)  # Reaction 191
-  type: falloff
-  low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6.685}
-  high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1.58}
-  Troe: {A: 0.8422, T3: 125.0, T1: 2220.0, T2: 6880.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #191; RMG #188
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H(4), ethane(1); C2H5(27), ethane(1); 
-- equation: H2(3) + CO(10) (+M) <=> CH2O(15) (+M)  # Reaction 192
-  type: falloff
-  low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 84.35}
-  high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 79.6}
-  Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #192; RMG #189
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H2(3), CH2O(15); CO(10), CH2O(15); 
-- equation: OH(5) + OH(5) (+M) <=> H2O2(8) (+M)  # Reaction 193
-  type: falloff
-  low-P-rate-constant: {A: 2.3e+18, b: -0.9, Ea: -1.7}
-  high-P-rate-constant: {A: 7.4e+13, b: -0.37, Ea: 0.0}
-  Troe: {A: 0.7346, T3: 94.0, T1: 1760.0, T2: 5180.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #193; RMG #190
-    Library reaction: GRI-Mech3.0
-    Flux pairs: OH(5), H2O2(8); OH(5), H2O2(8); 
-- equation: OH(5) + CH3(14) (+M) <=> CH3OH(20) (+M)  # Reaction 194
-  type: falloff
-  low-P-rate-constant: {A: 4.0e+36, b: -5.92, Ea: 3.14}
-  high-P-rate-constant: {A: 2.79e+18, b: -1.43, Ea: 1.33}
-  Troe: {A: 0.412, T3: 195.0, T1: 5900.0, T2: 6390.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0}
-  note: |
-    Reaction index: Chemkin #194; RMG #191
-    Library reaction: GRI-Mech3.0
-    Flux pairs: OH(5), CH3OH(20); CH3(14), CH3OH(20); 
-- equation: CO(10) + CH(9) (+M) <=> HCCO(23) (+M)  # Reaction 195
-  type: falloff
-  low-P-rate-constant: {A: 2.69e+28, b: -3.74, Ea: 1.936}
-  high-P-rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0}
-  Troe: {A: 0.5757, T3: 237.0, T1: 1650.0, T2: 5070.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #195; RMG #192
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CO(10), HCCO(23); CH(9), HCCO(23); 
-- equation: CO(10) + CH2(11) (+M) <=> CH2CO(25) (+M)  # Reaction 196
-  type: falloff
-  low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7.095}
-  high-P-rate-constant: {A: 8.1e+11, b: 0.5, Ea: 4.51}
-  Troe: {A: 0.5907, T3: 275.0, T1: 1230.0, T2: 5180.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #196; RMG #193
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CO(10), CH2CO(25); CH2(11), CH2CO(25); 
-- equation: H2O(28) + CH2(S)(13) (+M) <=> CH3OH(20) (+M)  # Reaction 197
-  type: falloff
-  low-P-rate-constant: {A: 1.88e+38, b: -6.36, Ea: 5.04}
-  high-P-rate-constant: {A: 4.82e+17, b: -1.16, Ea: 1.145}
-  Troe: {A: 0.6027, T3: 208.0, T1: 3920.0, T2: 1.02e+04}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0}
-  note: |
-    Reaction index: Chemkin #197; RMG #194
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H2O(28), CH3OH(20); CH2(S)(13), CH3OH(20); 
-- equation: CH3(14) + CH3(14) (+M) <=> ethane(1) (+M)  # Reaction 198
-  type: falloff
-  low-P-rate-constant: {A: 3.4e+41, b: -7.03, Ea: 2.762}
-  high-P-rate-constant: {A: 6.77e+16, b: -1.18, Ea: 0.654}
-  Troe: {A: 0.619, T3: 73.2, T1: 1180.0, T2: 1.0e+04}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #198; RMG #195
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3(14), ethane(1); CH3(14), ethane(1); 
-- equation: C2H4(26) (+M) <=> H2(3) + C2H2(22) (+M)  # Reaction 199
-  type: falloff
-  low-P-rate-constant: {A: 1.58e+51, b: -9.3, Ea: 97.8}
-  high-P-rate-constant: {A: 8.0e+12, b: 0.44, Ea: 86.77}
-  Troe: {A: 0.7345, T3: 180.0, T1: 1040.0, T2: 5420.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #199; RMG #196
-    Library reaction: GRI-Mech3.0
-    Flux pairs: C2H4(26), H2(3); C2H4(26), C2H2(22); 
-- equation: H2(3) + CH(9) (+M) <=> CH3(14) (+M)  # Reaction 200
-  type: falloff
-  low-P-rate-constant: {A: 4.82e+25, b: -2.8, Ea: 0.59}
-  high-P-rate-constant: {A: 1.97e+12, b: 0.43, Ea: -0.37}
-  Troe: {A: 0.578, T3: 122.0, T1: 2540.0, T2: 9360.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #200; RMG #197
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H2(3), CH3(14); CH(9), CH3(14); 
-- equation: H(4) + CH2CO(25) (+M) <=> CH2CHO(31) (+M)  # Reaction 201
-  type: falloff
-  low-P-rate-constant: {A: 1.012e+42, b: -7.63, Ea: 3.854}
-  high-P-rate-constant: {A: 4.865e+11, b: 0.422, Ea: -1.755}
-  Troe: {A: 0.465, T3: 201.0, T1: 1770.0, T2: 5330.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #201; RMG #198
-    Library reaction: GRI-Mech3.0
-    Flux pairs: H(4), CH2CHO(31); CH2CO(25), CH2CHO(31); 
-- equation: CH3(14) + C2H5(27) (+M) <=> C3H8(33) (+M)  # Reaction 202
-  type: falloff
-  low-P-rate-constant: {A: 2.71e+74, b: -16.82, Ea: 13.065}
-  high-P-rate-constant: {A: 9.43e+12, b: 0.0, Ea: 0.0}
-  Troe: {A: 0.1527, T3: 291.0, T1: 2740.0, T2: 7750.0}
-  efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 
-      6.0, H2(3): 2.0, Ar: 0.7}
-  note: |
-    Reaction index: Chemkin #202; RMG #199
-    Library reaction: GRI-Mech3.0
-    Flux pairs: CH3(14), C3H8(33); C2H5(27), C3H8(33); 
-- equation: H(4) + HO2(6) <=> H2O2(8)  # Reaction 203
-  rate-constant: {A: 5.25069e+09, b: 1.273, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #203; RMG #200
-    Template reaction: R_Recombination
-    Flux pairs: HO2(6), H2O2(8); H(4), H2O2(8); 
-    Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O in family R_Recombination.
-- equation: H(4) + CH(9) <=> CH2(S)(13)  # Reaction 204
-  rate-constant: {A: 5.37e+13, b: 0.154, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #204; RMG #201
-    Template reaction: R_Recombination
-    Flux pairs: CH(9), CH2(S)(13); H(4), CH2(S)(13); 
-    Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O in family R_Recombination.
-- equation: H(4) + HCCO(23) <=> CH2CO(25)  # Reaction 205
-  rate-constant: {A: 1.1386e+13, b: 0.309, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #205; RMG #207
-    Template reaction: R_Recombination
-    Flux pairs: HCCO(23), CH2CO(25); H(4), CH2CO(25); 
-    Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R in family R_Recombination.
-- equation: OH(5) + C2H(21) <=> HCCOH(30)  # Reaction 206
-  rate-constant: {A: 7.7e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #206; RMG #209
-    Template reaction: R_Recombination
-    Flux pairs: OH(5), HCCOH(30); C2H(21), HCCOH(30); 
-    Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R in family R_Recombination.
-- equation: H(4) + HCCO(23) <=> HCCOH(30)  # Reaction 207
-  rate-constant: {A: 2.80515e+12, b: 0.315, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #207; RMG #210
-    Template reaction: R_Recombination
-    Flux pairs: H(4), HCCOH(30); HCCO(23), HCCOH(30); 
-    Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O in family R_Recombination.
-- equation: HCO(12) + CH3(14) <=> CH3CHO(32)  # Reaction 208
-  rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #208; RMG #214
-    Template reaction: R_Recombination
-    Flux pairs: HCO(12), CH3CHO(32); CH3(14), CH3CHO(32); 
-    Matched reaction 71 CH3 + CHO <=> C2H4O in R_Recombination/training
-    This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O]
-    family: R_Recombination
-- equation: H(4) + CH2CHO(31) <=> CH3CHO(32)  # Reaction 209
-  rate-constant: {A: 7.82867e+13, b: 0.063, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #209; RMG #215
-    Template reaction: R_Recombination
-    Flux pairs: CH2CHO(31), CH3CHO(32); H(4), CH3CHO(32); 
-    Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN in family R_Recombination.
-- equation: CH(9) + CH(9) <=> C2H2(22)  # Reaction 210
-  rate-constant: {A: 9.9813e+10, b: 0.611, Ea: 0.0}
-  note: |
-    Reaction index: Chemkin #210; RMG #258
-    Template reaction: R_Recombination
-    Flux pairs: CH(9), C2H2(22); CH(9), C2H2(22); 
-    Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing in family R_Recombination.

From 0742d2cc8bad3c6dd1fec7913c73e0524ca8e772 Mon Sep 17 00:00:00 2001
From: Richard West <r.west@northeastern.edu>
Date: Wed, 13 May 2026 16:17:42 -0400
Subject: [PATCH 13/15] fixup! tests for entries and fields that are expected
 from ck2yaml and compares cantera2 writer to ck2yaml as is done for cantera1

---
 test/rmgpy/yaml_cantera2Test.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/test/rmgpy/yaml_cantera2Test.py b/test/rmgpy/yaml_cantera2Test.py
index 72e691ac52..bed7f33f2f 100644
--- a/test/rmgpy/yaml_cantera2Test.py
+++ b/test/rmgpy/yaml_cantera2Test.py
@@ -56,7 +56,7 @@
     species_to_dict,
     reaction_to_dict_list,
     generate_cantera_data,
-    get_elements_block,
+    get_elements_lists,
 )
 
 
@@ -546,8 +546,8 @@ def test_reaction_to_dict_thirdbody_unit(self):
         assert np.isclose(d["efficiencies"]["Ar(3)"], 0.7)
 
     def test_get_elements_block_isotopes_and_surface_site(self):
-        """get_elements_block returns isotope definitions and X with correct weights."""
-        custom_elements, elements_list = get_elements_block()
+        """get_elements_lists returns isotope definitions and X with correct weights."""
+        custom_elements, elements_list = get_elements_lists()
 
         assert 'X' in elements_list
         x_entry = next((e for e in custom_elements if e['symbol'] == 'X'), None)

From 17990e8ee2e42a5a1cbfdaa75d4b02b2e0eb41dd Mon Sep 17 00:00:00 2001
From: Richard West <r.west@northeastern.edu>
Date: Wed, 13 May 2026 22:49:13 -0400
Subject: [PATCH 14/15] Trim Cantera YAML and Chemkin elements blocks to
 elements in use

Both Cantera YAML writers and the Chemkin writer were emitting a
hardcoded periodic-table grab-bag (H, C, O, N, Ne, Ar, He, Si, S, F,
Cl, Br, I plus D/T/CI/OI isotopes plus X) in every output file,
regardless of what the model actually contained. This polluted the
files and caused diffs against ck2yaml-converted reference outputs.

Add ReactionModel.get_elements() that walks each species' molecule[0]
atoms and returns the set of Element singletons in use. All three
writers now derive their elements block from that set: built-in
elements appear only when present; isotopes (D, T, CI, OI) appear only
when an isotope atom is on some species; X appears only for surface
models. Writer 2's is_plasma path still adds the E pseudo-element
without iterating atoms.

In chemkin.pyx save_chemkin, the union is computed once across all
species before the surface/gas split so that the gas-only Chemkin
file in a surface run still lists X (required for downstream ck2yaml
conversion to recognize the surface site element).

We could cache this list of elements, either updated once per save_all()
call, or even just once after model initiation (since no chemistry can
create an element that wasn't already there). But that is not done yet.
(For simplicity)

Side cleanups: drop the unused search_for_additional_elements branch
in writer 2 (the new design subsumes it); replace writer 2's inline
MixedModel with a real ReactionModel so .get_elements() works without
duck typing; remove the module-import-time ELEMENTS_BLOCK/ELEMENTS_LINE
globals in writer 1 in favor of per-call computation. Mock containers
in the writer 2 tests now inherit ReactionModel for the same reason.

Co-Authored-By: Claude Opus 4.7 (1M context) <noreply@anthropic.com>
---
 rmgpy/chemkin.pyx               | 66 ++++++++++++++++----------
 rmgpy/rmg/model.py              | 15 ++++++
 rmgpy/yaml_cantera1.py          | 70 +++++++++++++++++-----------
 rmgpy/yaml_cantera2.py          | 82 +++++++++++++++++----------------
 test/rmgpy/yaml_cantera1Test.py | 22 ++++++---
 test/rmgpy/yaml_cantera2Test.py | 56 ++++++++++++++--------
 6 files changed, 195 insertions(+), 116 deletions(-)

diff --git a/rmgpy/chemkin.pyx b/rmgpy/chemkin.pyx
index 9aac0dcabf..8c88668ed7 100644
--- a/rmgpy/chemkin.pyx
+++ b/rmgpy/chemkin.pyx
@@ -2101,23 +2101,32 @@ def save_transport_file(path, species):
                 ))
 
 
-def save_chemkin_file(path, species, reactions, verbose=True, check_for_duplicates=True):
+def save_chemkin_file(path, species, reactions, verbose=True, check_for_duplicates=True,
+                      elements_in_use=None):
     """
     Save a Chemkin input file to `path` on disk containing the provided lists
     of `species` and `reactions`.
     If check_for_duplicates is False then we don't check for unlabeled duplicate reactions,
     thus saving time (eg. if you are sure you've already labeled them as duplicate).
+
+    ``elements_in_use`` is a set of :class:`Element` singletons used to write the
+    ELEMENTS section. If ``None``, it is computed from ``species`` via
+    :meth:`rmgpy.rmg.model.ReactionModel.get_elements`.
     """
     # Check for duplicate
     if check_for_duplicates:
         mark_duplicate_reactions(reactions)
 
+    if elements_in_use is None:
+        from rmgpy.rmg.model import ReactionModel
+        elements_in_use = ReactionModel(species=species).get_elements()
+
     f = open(path, 'w')
 
     sorted_species = sorted(species, key=lambda species: species.index)
 
     # Elements section
-    write_elements_section(f)
+    write_elements_section(f, elements_in_use)
 
     # Species section
     f.write('SPECIES\n')
@@ -2217,14 +2226,15 @@ def save_chemkin_surface_file(path, species, reactions, verbose=True, check_for_
     _chemkin_reaction_count = None
 
 
-def save_chemkin(reaction_model, path, verbose_path, dictionary_path=None, transport_path=None, 
+def save_chemkin(reaction_model, path, verbose_path, dictionary_path=None, transport_path=None,
                  save_edge_species=False):
     """
     Save a Chemkin file for the current model as well as any desired output
-    species and reactions to `path`. If `save_edge_species` is True, then 
+    species and reactions to `path`. If `save_edge_species` is True, then
     a chemkin file and dictionary file for the core AND edge species and reactions
     will be saved.  It also saves verbose versions of each file.
     """
+    from rmgpy.rmg.model import ReactionModel
     if save_edge_species:
         species_list = reaction_model.core.species + reaction_model.edge.species
         rxn_list = reaction_model.core.reactions + reaction_model.edge.reactions
@@ -2232,6 +2242,9 @@ def save_chemkin(reaction_model, path, verbose_path, dictionary_path=None, trans
         species_list = reaction_model.core.species + reaction_model.output_species_list
         rxn_list = reaction_model.core.reactions + reaction_model.output_reaction_list
 
+    # Same elements list for all files (core and edge)
+    elements_in_use = ReactionModel(species=species_list).get_elements()
+
     if any([s.contains_surface_site() for s in reaction_model.core.species]):
         # it's a surface model
         root, ext = os.path.splitext(path)
@@ -2258,19 +2271,23 @@ def save_chemkin(reaction_model, path, verbose_path, dictionary_path=None, trans
                 gas_rxn_list.append(r)
 
         # We should already have marked everything as duplicates by now so use check_for_duplicates=False
-        save_chemkin_file(gas_path, gas_species_list, gas_rxn_list, verbose=False, check_for_duplicates=False)
+        save_chemkin_file(gas_path, gas_species_list, gas_rxn_list, verbose=False,
+                          check_for_duplicates=False, elements_in_use=elements_in_use)
         save_chemkin_surface_file(surface_path, surface_species_list, surface_rxn_list, verbose=False,
                                   check_for_duplicates=False, surface_site_density=reaction_model.surface_site_density)
         logging.info('Saving annotated version of Chemkin files...')
-        save_chemkin_file(gas_verbose_path, gas_species_list, gas_rxn_list, verbose=True, check_for_duplicates=False)
+        save_chemkin_file(gas_verbose_path, gas_species_list, gas_rxn_list, verbose=True,
+                          check_for_duplicates=False, elements_in_use=elements_in_use)
         save_chemkin_surface_file(surface_verbose_path, surface_species_list, surface_rxn_list, verbose=True,
                                   check_for_duplicates=False, surface_site_density=reaction_model.surface_site_density)
 
     else:
         # Gas phase only
-        save_chemkin_file(path, species_list, rxn_list, verbose=False, check_for_duplicates=False)
+        save_chemkin_file(path, species_list, rxn_list, verbose=False,
+                          check_for_duplicates=False, elements_in_use=elements_in_use)
         logging.info('Saving annotated version of Chemkin file...')
-        save_chemkin_file(verbose_path, species_list, rxn_list, verbose=True, check_for_duplicates=False)
+        save_chemkin_file(verbose_path, species_list, rxn_list, verbose=True,
+                          check_for_duplicates=False, elements_in_use=elements_in_use)
     if dictionary_path:
         save_species_dictionary(dictionary_path, species_list)
     if transport_path:
@@ -2345,27 +2362,26 @@ def save_chemkin_files(rmg, config=None):
             shutil.copy2(this_chemkin_path, latest_chemkin_path)
 
 
-def write_elements_section(f):
+def write_elements_section(f, elements_in_use):
     """
-    Write the ELEMENTS section of the chemkin file.  This file currently lists
-    all elements and isotopes available in RMG. It may become useful in the future
-    to only include elements/isotopes present in the current RMG run. 
+    Write the ELEMENTS section of the chemkin file. Only elements present in
+    ``elements_in_use`` (a set of :class:`Element` singletons) are emitted. Isotopes
+    (D, T, CI, OI) and the surface site X are written only when actually used.
     """
+    from rmgpy.molecule.element import H, C, O, N, Ne, Ar, He, Si, S, F, Cl, Br, I, D, T, C13, O18, X
 
     s = 'ELEMENTS\n'
-
-    # map of isotope elements with chemkin-compatible element representation:
-    elements = ('H', ('H', 2), ('H', 3), 'C', ('C', 13), 'O', ('O', 18), 'N', 'Ne', 'Ar', 'He', 'Si', 'S',
-                'F', 'Cl', 'Br', 'I')
-    for el in elements:
-        if isinstance(el, tuple):
-            symbol, isotope = el
-            chemkin_name = get_element(symbol, isotope=isotope).chemkin_name
-            mass = 1000 * get_element(symbol, isotope=isotope).mass
-            s += '\t{0} /{1:.3f}/\n'.format(chemkin_name, mass)
-        else:
-            s += '\t' + el + '\n'
-    s += '\tX /195.083/\n'
+    builtin_elements = [(H, 'H'), (C, 'C'), (O, 'O'), (N, 'N'), (Ne, 'Ne'), (Ar, 'Ar'),
+                        (He, 'He'), (Si, 'Si'), (S, 'S'), (F, 'F'), (Cl, 'Cl'), (Br, 'Br'), (I, 'I')]
+    for element, symbol in builtin_elements:
+        if element in elements_in_use:
+            s += f'\t{symbol}\n'
+    for isotope in (D, T, C13, O18):
+        if isotope in elements_in_use:
+            mass = 1000 * isotope.mass
+            s += f'\t{isotope.chemkin_name} /{mass:.3f}/\n'
+    if X in elements_in_use:
+        s += '\tX /195.083/\n'
     s += 'END\n\n'
 
     f.write(s)
diff --git a/rmgpy/rmg/model.py b/rmgpy/rmg/model.py
index 225c8f5539..9457d2f525 100644
--- a/rmgpy/rmg/model.py
+++ b/rmgpy/rmg/model.py
@@ -162,6 +162,21 @@ def merge(self, other):
         # Return the merged model
         return final_model
 
+    def get_elements(self):
+        """
+        Return the set of :class:`Element` singletons used by atoms of species
+        in this :class:`ReactionModel`. Iterates each species' first resonance
+        structure (``sp.molecule[0]``) and collects ``atom.element``. Species
+        with empty ``molecule`` are skipped.
+        """
+        elements = set()
+        for sp in self.species:
+            if not sp.molecule:
+                continue
+            for atom in sp.molecule[0].atoms:
+                elements.add(atom.element)
+        return elements
+
 
 ################################################################################
 
diff --git a/rmgpy/yaml_cantera1.py b/rmgpy/yaml_cantera1.py
index 6d542643f5..336a80420b 100644
--- a/rmgpy/yaml_cantera1.py
+++ b/rmgpy/yaml_cantera1.py
@@ -92,6 +92,7 @@ def _convert_anymap_to_dict(obj):
 def write_cantera(
     spcs,
     rxns,
+    elements_in_use,
     surface_site_density=None,
     solvent=None,
     solvent_data=None,
@@ -102,6 +103,9 @@ def write_cantera(
     Writes yaml file depending on the type of system (gas-phase, catalysis).
     Writes beginning lines of yaml file, then uses yaml.dump(result_dict) to write species/reactions info.
     If verbose=True, species and reaction notes (SMILES, source, kinetics comment) are included.
+
+    elements_in_use is a set of :class:`Element` singletons. Only those elements
+    are listed in the YAML 'elements' block and 'phases.elements' lines.
     """
 
     try:
@@ -111,6 +115,8 @@ def write_cantera(
     except Exception:
         git_head = ''
 
+    elements_block, elements_line = get_elements_block(elements_in_use)
+
     # intro to file will change depending on the presence of surface species
     is_surface = False
     for spc in spcs:
@@ -125,13 +131,13 @@ def write_cantera(
             spcs, rxns, solvent=solvent, solvent_data=solvent_data, verbose=verbose
         )
         phases_block = get_phases_with_surface(
-            spcs, surface_site_density, has_coverage_dependence=has_coverage_dependence
+            spcs, surface_site_density, elements_line, has_coverage_dependence=has_coverage_dependence
         )
     else:
         result_dict = get_mech_dict_nonsurface(
             spcs, rxns, solvent=solvent, solvent_data=solvent_data, verbose=verbose
         )
-        phases_block = get_phases_gas_only(spcs)
+        phases_block = get_phases_gas_only(spcs, elements_line)
 
     with open(path, "w") as f:
         # generator line
@@ -150,40 +156,44 @@ def write_cantera(
 
         f.write(phases_block)
 
-        f.write(ELEMENTS_BLOCK)
+        f.write(elements_block)
 
         yaml.dump(result_dict, stream=f, Dumper=Dumper, sort_keys=False, default_flow_style=None, width=80)
 
-def get_elements_block():
+def get_elements_block(elements_in_use):
     """
-    Returns the 'elements' section, and elements list for a phase
+    Returns the 'elements' section, and elements list for a phase.
+
+    elements_in_use is a set of :class:`Element` singletons (e.g. the ones returned by
+    :meth:`rmgpy.rmg.model.ReactionModel.get_elements`). Only elements present
+    in the set are emitted; isotopes (D, T, CI, OI) and the surface site X are
+    written to the elements block only when actually used.
     """
-    from rmgpy.molecule.element import get_element
-    elements_list = ['H', 'C', 'O', 'N', 'Ne', 'Ar', 'He', 'Si', 'S',
-                'F', 'Cl', 'Br', 'I']
-    isotopes = (('H', 2), ('H', 3), ('C', 13),('O', 18))
+    from rmgpy.molecule.element import H, C, O, N, Ne, Ar, He, Si, S, F, Cl, Br, I, D, T, C13, O18, X
+    builtin_elements = [(H, 'H'), (C, 'C'), (O, 'O'), (N, 'N'), (Ne, 'Ne'), (Ar, 'Ar'),
+                        (He, 'He'), (Si, 'Si'), (S, 'S'), (F, 'F'), (Cl, 'Cl'), (Br, 'Br'), (I, 'I')]
+    elements_list = [symbol for element, symbol in builtin_elements if element in elements_in_use]
     elements_block_list = ['', 'elements:']
-    for symbol, isotope in isotopes:
-        element = get_element(symbol, isotope=isotope)
-        chemkin_name = element.chemkin_name
-        mass = 1000 * element.mass
-        elements_block_list.append(f"- symbol: {chemkin_name}\n  atomic-weight: {mass:f}")
-        elements_list.append(chemkin_name)
-    # Surface sites
-    elements_list.append('X')
-    elements_block_list.append("- symbol: X\n  atomic-weight: 195.083\n\n")
+    for isotope in (D, T, C13, O18):
+        if isotope in elements_in_use:
+            mass = 1000 * isotope.mass
+            elements_block_list.append(f"- symbol: {isotope.chemkin_name}\n  atomic-weight: {mass:f}")
+            elements_list.append(isotope.chemkin_name)
+    if X in elements_in_use:
+        elements_list.append('X')
+        elements_block_list.append("- symbol: X\n  atomic-weight: 195.083\n\n")
     elements_block = '\n'.join(elements_block_list)
     elements_line = f"elements: [{', '.join(elements_list)}]"
     return elements_block, elements_line
-# For now this is not dynamic, and includes everything, so we just evaluate it 
-# once and use it for all files.
-ELEMENTS_BLOCK, ELEMENTS_LINE = get_elements_block()
 
 
-def get_phases_gas_only(spcs):
+def get_phases_gas_only(spcs, elements_line):
     """
     Returns 'phases' sections for a file
     with only gas-phase species/reactions.
+
+    elements_line is the pre-formatted ``elements: [...]`` string from
+    :func:`get_elements_block`.
     """
     sorted_species = sorted(spcs, key=lambda spcs: spcs.index)
     species_to_write = [get_species_identifier(spec) for spec in sorted_species]
@@ -196,7 +206,7 @@ def get_phases_gas_only(spcs):
 phases:
 - name: gas
   thermo: ideal-gas
-  {ELEMENTS_LINE}
+  {elements_line}
   species: [{', '.join(species_to_write)}]
   kinetics: gas
   transport: mixture-averaged
@@ -205,7 +215,7 @@ def get_phases_gas_only(spcs):
     return phases_block
 
 
-def get_phases_with_surface(spcs, surface_site_density, has_coverage_dependence=False):
+def get_phases_with_surface(spcs, surface_site_density, elements_line, has_coverage_dependence=False):
     """
     Yaml files with surface species begin with the following blocks of text,
     which includes TWO phases instead of just one.
@@ -250,7 +260,7 @@ def get_phases_with_surface(spcs, surface_site_density, has_coverage_dependence=
 phases:
 - name: gas
   thermo: ideal-gas
-  {ELEMENTS_LINE}
+  {elements_line}
   species: [{', '.join(gas_species_to_write)}]
   kinetics: gas
   reactions: [gas-reactions]
@@ -260,7 +270,7 @@ def get_phases_with_surface(spcs, surface_site_density, has_coverage_dependence=
 - name: surface
   thermo: {surface_thermo}{reference_state_line}
   adjacent-phases: [gas]
-  {ELEMENTS_LINE}
+  {elements_line}
   species: [{', '.join(surface_species_to_write)}]
   kinetics: surface
   reactions: [site0-reactions]
@@ -480,9 +490,12 @@ def update(self, rmg):
         if rmg.reaction_model.surface_site_density:
             surface_site_density = rmg.reaction_model.surface_site_density.value_si
 
+        core_elements = rmg.reaction_model.core.get_elements()
+
         write_cantera(
             rmg.reaction_model.core.species,
             rmg.reaction_model.core.reactions,
+            elements_in_use=core_elements,
             surface_site_density=surface_site_density,
             solvent=rmg.solvent,
             solvent_data=solvent_data,
@@ -496,6 +509,7 @@ def update(self, rmg):
             write_cantera(
                 rmg.reaction_model.core.species,
                 rmg.reaction_model.core.reactions,
+                elements_in_use=core_elements,
                 surface_site_density=surface_site_density,
                 solvent=rmg.solvent,
                 solvent_data=solvent_data,
@@ -504,9 +518,11 @@ def update(self, rmg):
             )
 
         if save_edge:
+            from rmgpy.rmg.model import ReactionModel
             logging.info('Saving current model core and edge to Cantera file...')
             edge_species = rmg.reaction_model.core.species + rmg.reaction_model.edge.species
             edge_reactions = rmg.reaction_model.core.reactions + rmg.reaction_model.edge.reactions
+            edge_elements = ReactionModel(species=edge_species, reactions=edge_reactions).get_elements()
 
             this_edge_path = os.path.join(self.output_subdirectory,
                                           f"chem_edge{num_species:04d}.yaml")
@@ -515,6 +531,7 @@ def update(self, rmg):
             write_cantera(
                 edge_species,
                 edge_reactions,
+                elements_in_use=edge_elements,
                 surface_site_density=surface_site_density,
                 solvent=rmg.solvent,
                 solvent_data=solvent_data,
@@ -529,6 +546,7 @@ def update(self, rmg):
                 write_cantera(
                     edge_species,
                     edge_reactions,
+                    elements_in_use=edge_elements,
                     surface_site_density=surface_site_density,
                     solvent=rmg.solvent,
                     solvent_data=solvent_data,
diff --git a/rmgpy/yaml_cantera2.py b/rmgpy/yaml_cantera2.py
index 031d387011..457e80d400 100644
--- a/rmgpy/yaml_cantera2.py
+++ b/rmgpy/yaml_cantera2.py
@@ -146,21 +146,16 @@ def save_cantera_files(rmg, config=None):
     # 2. Save Edge Model (Optional, matching ChemkinWriter logic)
     # -------------------------------------------------------------------------
     if save_edge:
+        from rmgpy.rmg.model import ReactionModel
         logging.info('Saving current model core and edge to Cantera file...')
 
         this_edge_path = os.path.join(cantera_dir,
                                       'chem_edge{0:04d}.yaml'.format(num_species))
         latest_edge_path = os.path.join(cantera_dir, 'chem_edge.yaml')
 
-        # Create a simple container object to pass to save_cantera_model
-        class MixedModel:
-            def __init__(self, species, reactions):
-                self.species = species
-                self.reactions = reactions
-
-        edge_model = MixedModel(
-            rmg.reaction_model.core.species + rmg.reaction_model.edge.species,
-            rmg.reaction_model.core.reactions + rmg.reaction_model.edge.reactions
+        edge_model = ReactionModel(
+            species=rmg.reaction_model.core.species + rmg.reaction_model.edge.species,
+            reactions=rmg.reaction_model.core.reactions + rmg.reaction_model.edge.reactions,
         )
 
         save_cantera_model(edge_model, this_edge_path, site_density=site_density, verbose=False)
@@ -179,12 +174,14 @@ def __init__(self, species, reactions):
 def save_cantera_model(model_container, path, site_density=None, verbose=False):
     """
     Internal helper to generate the dictionary and write the YAML file.
-    model_container must have .species and .reactions attributes (lists).
+    model_container must be a :class:`rmgpy.rmg.model.ReactionModel` (or duck-typed
+    equivalent with .species, .reactions, and .get_elements()).
     If verbose=True, species/reaction notes (SMILES, source, kinetics
     comments) are included in the output.
     """
     species_list = model_container.species
     reaction_list = model_container.reactions
+    elements_in_use = model_container.get_elements()
 
     is_plasma = False
     for sp in species_list:
@@ -193,7 +190,9 @@ def save_cantera_model(model_container, path, site_density=None, verbose=False):
             break
 
     # Generate Data
-    yaml_data = generate_cantera_data(species_list, reaction_list, is_plasma=is_plasma,
+    yaml_data = generate_cantera_data(species_list, reaction_list,
+                                      elements_in_use=elements_in_use,
+                                      is_plasma=is_plasma,
                                       site_density=site_density, verbose=verbose)
 
     # Write
@@ -201,37 +200,49 @@ def save_cantera_model(model_container, path, site_density=None, verbose=False):
         # sort_keys=False ensures 'units' comes first, then 'phases', etc.
         yaml.dump(yaml_data, f, Dumper=Dumper, sort_keys=False, default_flow_style=None)
 
-def get_elements_lists():
+def get_elements_lists(elements_in_use):
     """
-    Returns custom element definitions and the full elements list for phases.
+    Returns custom element definitions and the elements list for phases.
+
+    elements_in_use is a set of :class:`Element` singletons (typically from
+    :meth:`rmgpy.rmg.model.ReactionModel.get_elements`). Only those elements
+    are emitted; isotopes (D, T, CI, OI) and X are added only when present in
+    the set. The plasma pseudo-element 'E' is added separately by the caller
+    when ``is_plasma`` is true.
     """
-    from rmgpy.molecule.element import get_element
-    elements_list = ['H', 'C', 'O', 'N', 'Ne', 'Ar', 'He', 'Si', 'S',
-                     'F', 'Cl', 'Br', 'I', 'E']
-    isotopes = (('H', 2), ('H', 3), ('C', 13), ('O', 18))
+    from rmgpy.molecule.element import H, C, O, N, Ne, Ar, He, Si, S, F, Cl, Br, I, D, T, C13, O18, X
+    builtin_elements = [(H, 'H'), (C, 'C'), (O, 'O'), (N, 'N'), (Ne, 'Ne'), (Ar, 'Ar'),
+                        (He, 'He'), (Si, 'Si'), (S, 'S'), (F, 'F'), (Cl, 'Cl'), (Br, 'Br'), (I, 'I')]
+    elements_list = [symbol for element, symbol in builtin_elements if element in elements_in_use]
     custom_elements = []
-    for symbol, isotope in isotopes:
-        element = get_element(symbol, isotope=isotope)
-        chemkin_name = element.chemkin_name
-        mass = 1000 * element.mass
-        custom_elements.append({'symbol': chemkin_name, 'atomic-weight': mass})
-        elements_list.append(chemkin_name)
-    # Surface sites
-    elements_list.append('X')
-    custom_elements.append({'symbol': 'X', 'atomic-weight': 195.083})
+    for isotope in (D, T, C13, O18):
+        if isotope in elements_in_use:
+            mass = 1000 * isotope.mass
+            custom_elements.append({'symbol': isotope.chemkin_name, 'atomic-weight': mass})
+            elements_list.append(isotope.chemkin_name)
+    if X in elements_in_use:
+        elements_list.append('X')
+        custom_elements.append({'symbol': 'X', 'atomic-weight': 195.083})
     return custom_elements, elements_list
 
 def generate_cantera_data(species_list,
                           reaction_list,
+                          elements_in_use=None,
                           is_plasma=False,
                           site_density=None,
-                          search_for_additional_elements=False,
                           verbose=False,
                           ):
     """
     Converts RMG objects into a dictionary structure compatible with Cantera YAML.
     If verbose=True, species/reaction notes are included (SMILES, source, kinetics comments).
+
+    elements_in_use is a set of :class:`Element` singletons (typically from
+    :meth:`rmgpy.rmg.model.ReactionModel.get_elements`) used to size the
+    'elements' block and the per-phase elements lists. Defaults to an empty
+    set if None.
     """
+    if elements_in_use is None:
+        elements_in_use = set()
     # --- 1. Header & Units ---
     # We output everything in SI units.
     try:
@@ -272,21 +283,12 @@ def generate_cantera_data(species_list,
             gas_reactions.append(rxn)
 
     # --- 3. Phase Definitions ---
-    custom_elements, all_elements = get_elements_lists()
-    
+    custom_elements, all_elements = get_elements_lists(elements_in_use)
+
     data['elements'] = custom_elements
     elements_set = set(all_elements)
-
-    if search_for_additional_elements:
-        for spc in sorted_species:
-            if spc.molecule and len(spc.molecule) > 0:
-                if spc.is_electron():
-                    elements_set.add('E')
-                    is_plasma = True
-                else:
-                    for elem in spc.molecule[0].get_element_count().keys():
-                        if elem != 'X':
-                            elements_set.add(elem)
+    if is_plasma:
+        elements_set.add('E')
 
     phases = list()
 
diff --git a/test/rmgpy/yaml_cantera1Test.py b/test/rmgpy/yaml_cantera1Test.py
index d1dece6c73..6f2dc128ca 100644
--- a/test/rmgpy/yaml_cantera1Test.py
+++ b/test/rmgpy/yaml_cantera1Test.py
@@ -340,28 +340,35 @@ def test_reaction_to_dicts_surface_spectator_species(self):
         )
 
     def test_get_elements_block_isotopes_and_surface_site(self):
-        """get_elements_block returns isotope definitions and X with correct weights."""
-        elements_block, elements_line = get_elements_block()
+        """get_elements_block emits isotope and X definitions only when requested."""
+        from rmgpy.molecule.element import H, C, D, T, X
 
-        # elements_line should list X
+        # With D, T, X in use, the block names them with the right masses
+        elements_block, elements_line = get_elements_block({H, C, D, T, X})
         assert 'X' in elements_line
-
-        # elements_block should contain isotope symbols and X
         assert 'D' in elements_block    # H-2
         assert 'T' in elements_block    # H-3
         assert 'X' in elements_block
         assert '195.083' in elements_block  # X atomic weight
 
+        # Without isotopes / X in use, neither appears
+        elements_block, elements_line = get_elements_block({H, C})
+        assert 'X' not in elements_line
+        assert ' D ' not in elements_line and '[D' not in elements_line and ', D' not in elements_line
+        assert 'D' not in elements_block
+        assert 'T' not in elements_block
+        assert 'X' not in elements_block
+
     def test_get_phases_gas_only_has_state(self):
         """Gas-only phases block includes state with T and P."""
-        phases_block = get_phases_gas_only([self.h2, self.h])
+        phases_block = get_phases_gas_only([self.h2, self.h], 'elements: [H]')
         assert 'state:' in phases_block
         assert 'T: 300.0' in phases_block
         assert 'P: 1 atm' in phases_block
 
     def test_get_phases_gas_only_has_elements(self):
         """Gas-only phases block includes elements line."""
-        phases_block = get_phases_gas_only([self.h2])
+        phases_block = get_phases_gas_only([self.h2], 'elements: [H]')
         assert 'elements:' in phases_block
 
     def test_get_mech_dict_nonsurface_reactions_key(self):
@@ -394,6 +401,7 @@ def test_get_phases_with_surface_has_state(self):
         phases_block = get_phases_with_surface(
             [self.h2, self.x, self.hx],
             surface_site_density=2.5e-9,  # mol/cm^2-equivalent SI
+            elements_line='elements: [H, X]',
         )
         # Should have two phase definitions each with state
         assert phases_block.count('state:') == 2
diff --git a/test/rmgpy/yaml_cantera2Test.py b/test/rmgpy/yaml_cantera2Test.py
index bed7f33f2f..f85941cbe0 100644
--- a/test/rmgpy/yaml_cantera2Test.py
+++ b/test/rmgpy/yaml_cantera2Test.py
@@ -231,10 +231,11 @@ def test_full_integration_plasma_model(self):
 
         # 2. Mock RMG Object Structure
         # The writer expects: rmg.output_directory and rmg.reaction_model.core
-        class MockCore:
+        from rmgpy.rmg.model import ReactionModel
+
+        class MockCore(ReactionModel):
             def __init__(self):
-                self.species = species
-                self.reactions = reactions
+                super().__init__(species=species, reactions=reactions)
 
         class MockModel:
             def __init__(self):
@@ -388,10 +389,11 @@ def _create_dummy_model(self):
         reaction_list = [rxn_arr]
 
         # Mock Object Structure
-        class MockCore:
+        from rmgpy.rmg.model import ReactionModel
+
+        class MockCore(ReactionModel):
             def __init__(self, s, r):
-                self.species = s
-                self.reactions = r
+                super().__init__(species=s, reactions=r)
 
         class MockModel:
             def __init__(self, core):
@@ -546,36 +548,52 @@ def test_reaction_to_dict_thirdbody_unit(self):
         assert np.isclose(d["efficiencies"]["Ar(3)"], 0.7)
 
     def test_get_elements_block_isotopes_and_surface_site(self):
-        """get_elements_lists returns isotope definitions and X with correct weights."""
-        custom_elements, elements_list = get_elements_lists()
+        """get_elements_lists emits isotope and X definitions only when in use."""
+        from rmgpy.molecule.element import H, C, D, T, X
 
+        # With D, T, X in use: isotope and X entries appear
+        custom_elements, elements_list = get_elements_lists({H, C, D, T, X})
+        assert 'H' in elements_list
+        assert 'C' in elements_list
         assert 'X' in elements_list
         x_entry = next((e for e in custom_elements if e['symbol'] == 'X'), None)
         assert x_entry is not None
         assert np.isclose(x_entry['atomic-weight'], 195.083)
-
         symbols = [e['symbol'] for e in custom_elements]
         assert 'D' in symbols   # H-2
         assert 'T' in symbols   # H-3
         for entry in custom_elements:
             assert entry['atomic-weight'] > 0
 
+        # Without isotopes / X: no custom entries, no X in the elements list
+        custom_elements, elements_list = get_elements_lists({H, C})
+        assert custom_elements == []
+        assert 'X' not in elements_list
+        assert 'D' not in elements_list
+        assert 'T' not in elements_list
+
     def test_generate_cantera_data_elements_block(self):
-        """generate_cantera_data includes top-level 'elements' key with custom definitions."""
+        """generate_cantera_data emits a top-level 'elements' key whose custom entries
+        track elements_in_use: empty for plain gas, includes X when a surface site is present."""
+        from rmgpy.molecule.element import H, X
         h2 = self._create_dummy_species("H2", "[H][H]", index=1)
-        data = generate_cantera_data([h2], [])
 
+        # Gas-only H2: no isotopes, no X -> custom 'elements' list is empty.
+        data = generate_cantera_data([h2], [], elements_in_use={H})
         assert 'elements' in data
-        custom_elements = data['elements']
-        assert isinstance(custom_elements, list)
-        assert len(custom_elements) > 0
-        symbols = [e['symbol'] for e in custom_elements]
+        assert data['elements'] == []
+
+        # Surface fixture: X is in use, so it appears as a custom element.
+        x = self._create_surface_species("X", "1 X u0 p0", index=2)
+        data = generate_cantera_data([h2, x], [], elements_in_use={H, X})
+        symbols = [e['symbol'] for e in data['elements']]
         assert 'X' in symbols
 
     def test_generate_cantera_data_gas_phase_state(self):
         """Gas phase definition includes a 'state' block with T and P."""
+        from rmgpy.molecule.element import H
         h2 = self._create_dummy_species("H2", "[H][H]", index=1)
-        data = generate_cantera_data([h2], [])
+        data = generate_cantera_data([h2], [], elements_in_use={H})
 
         gas_phase = data['phases'][0]
         assert 'state' in gas_phase
@@ -584,13 +602,14 @@ def test_generate_cantera_data_gas_phase_state(self):
 
     def test_generate_cantera_data_gas_reactions_key(self):
         """Gas-only model uses top-level 'reactions' key (matching ck2yaml)."""
+        from rmgpy.molecule.element import H
         h2 = self._create_dummy_species("H2", "[H][H]", index=1)
         h = self._create_dummy_species("H", "[H]", index=2)
         rxn = Reaction(
             reactants=[h2], products=[h, h],
             kinetics=Arrhenius(A=(1e13, "s^-1"), n=0, Ea=(400, "kJ/mol"), T0=(1, "K"))
         )
-        data = generate_cantera_data([h2, h], [rxn])
+        data = generate_cantera_data([h2, h], [rxn], elements_in_use={H})
 
         gas_phase = data['phases'][0]
         assert 'reactions' not in gas_phase, "Gas-only phase should not reference reactions"
@@ -600,6 +619,7 @@ def test_generate_cantera_data_gas_reactions_key(self):
 
     def test_generate_cantera_data_surface_phase_state_and_reactions_key(self):
         """Surface phase has 'state' and references 'surface-reactions'; data has that key."""
+        from rmgpy.molecule.element import H, X
         h2 = self._create_dummy_species("H2", "[H][H]", index=1)
         x = self._create_surface_species("X", "1 X u0 p0", index=2)
         hx = self._create_surface_species(
@@ -609,7 +629,7 @@ def test_generate_cantera_data_surface_phase_state_and_reactions_key(self):
             A=(1e13, "m^2/(mol*s)"), n=0, Ea=(50, "kJ/mol"), T0=(1, "K")
         )
         rxn = Reaction(reactants=[h2, x], products=[hx, hx], kinetics=kin)
-        data = generate_cantera_data([h2, x, hx], [rxn])
+        data = generate_cantera_data([h2, x, hx], [rxn], elements_in_use={H, X})
 
         surface_phase = next(p for p in data['phases'] if p['name'] == 'surface')
         assert 'state' in surface_phase

From 01069d321aa3fe8c7846429728de667f30557184 Mon Sep 17 00:00:00 2001
From: Richard West <r.west@northeastern.edu>
Date: Wed, 13 May 2026 23:23:02 -0400
Subject: [PATCH 15/15] Create yaml_writer_data subdirs before copying test
 artifacts

The destination directories under test/rmgpy/test_data/yaml_writer_data/
(cantera1, cantera2, ck2yaml) are not guaranteed to exist on a fresh
checkout: we recently removed the committed golden YAML files leaving the
subdirectories empty. Git does not track empty directories, so CI failed

Co-Authored-By: Claude Opus 4.7 (1M context) <noreply@anthropic.com>
---
 test/rmgpy/rmg/mainTest.py | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/test/rmgpy/rmg/mainTest.py b/test/rmgpy/rmg/mainTest.py
index bb5df4bdd8..4c93d43498 100644
--- a/test/rmgpy/rmg/mainTest.py
+++ b/test/rmgpy/rmg/mainTest.py
@@ -230,6 +230,7 @@ def test_cantera_input_files_match_chemkin_later(self):
         rmg_yaml_path = os.path.join(cantera_dir, 'chem_annotated.yaml')
         assert os.path.exists(rmg_yaml_path), f"RMG-generated Cantera YAML file {rmg_yaml_path} not found"
         test_data_cantera_target = os.path.join(self.testDir, '..', 'yaml_writer_data', 'cantera1', 'from_main_test.yaml')
+        os.makedirs(os.path.dirname(test_data_cantera_target), exist_ok=True)
         shutil.copy(rmg_yaml_path, test_data_cantera_target)
 
         # Copy RMG-generated YAML 2 to test data directory
@@ -237,6 +238,7 @@ def test_cantera_input_files_match_chemkin_later(self):
         rmg_yaml_path = os.path.join(cantera_dir, 'chem_annotated.yaml')
         assert os.path.exists(rmg_yaml_path), f"RMG-generated Cantera YAML file {rmg_yaml_path} not found"
         test_data_cantera_target = os.path.join(self.testDir, '..', 'yaml_writer_data', 'cantera2', 'from_main_test.yaml')
+        os.makedirs(os.path.dirname(test_data_cantera_target), exist_ok=True)
         shutil.copy(rmg_yaml_path, test_data_cantera_target)
 
         # Copy chemkin-converted YAML to test data directory
@@ -246,6 +248,7 @@ def test_cantera_input_files_match_chemkin_later(self):
         ck_yaml_path = os.path.join(cantera_from_ck_dir, "chem_annotated.yaml")
         assert os.path.exists(ck_yaml_path), f"Chemkin-converted YAML file {ck_yaml_path} not found"
         test_data_chemkin_target = os.path.join(self.testDir, '..', 'yaml_writer_data', 'ck2yaml', 'from_main_test.yaml')
+        os.makedirs(os.path.dirname(test_data_chemkin_target), exist_ok=True)
         shutil.copy(ck_yaml_path, test_data_chemkin_target)