From 6cae939e4adc0f0b74331253d50a1dac4b6d9e89 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Axel=20M=C3=BCller?= <87638982+molshape@users.noreply.github.com> Date: Sat, 2 Aug 2025 12:25:10 +0200 Subject: [PATCH 1/2] Update Atomic Weights - Update atomic weights for F, Ar, Sc, Y, Zr, Gd, Ho, Tm, and Lu in `elements.py` - Update `README.md` accordingly - Update literature references --- README.md | 4 +- misc/{AtWt19.html => AtWt23.html} | 104 +++++++++++++++--------------- src/chemformula/elements.py | 24 +++---- 3 files changed, 68 insertions(+), 64 deletions(-) rename misc/{AtWt19.html => AtWt23.html} (83%) diff --git a/README.md b/README.md index dbec55d..8ab084c 100644 --- a/README.md +++ b/README.md @@ -273,7 +273,9 @@ All atomic weights are taken from the IUPAC Commission on Isotopic Abundances an - [*Pure Appl. Chem.*, **2016**, *88*, 1225-1229](https://doi.org/10.1515/pac-2016-0501) - [*Chem. Int.*, **2018**, *40*(4), 23-24](https://doi.org/10.1515/ci-2018-0409) - [*Chem. Int.*, **2020**, *42*(2), 31](https://doi.org/10.1515/ci-2020-0222) +- [*Pure Appl. Chem.*, **2022**, *94*(5), 573-600](https://doi.org/10.1515/pac-2019-0603) +- [*Chem. Int.*, **2025**, *47*(1), 20-20](https://doi.org/10.1515/ci-2025-0105) -The actual data has been downloaded from https://www.qmul.ac.uk/sbcs/iupac/AtWt/ as of August 8th, 2021. The original data has been mirrored to [/misc/AtWt19.html](https://github.com/molshape/ChemFormula/blob/main/misc/AtWt19.html). +The current data has been downloaded from https://iupac.qmul.ac.uk/AtWt/ as of August 2nd, 2025. The original data has been mirrored to [/misc/AtWt23.html](https://github.com/molshape/ChemFormula/blob/main/misc/AtWt23.html). Quoted atomic weights are those suggested for materials where the origin of the sample is unknown. For most radioactive elements the isotope with the longest half-life is quoted as an integer. diff --git a/misc/AtWt19.html b/misc/AtWt23.html similarity index 83% rename from misc/AtWt19.html rename to misc/AtWt23.html index bd2ad10..0a85c0b 100644 --- a/misc/AtWt19.html +++ b/misc/AtWt23.html @@ -1,5 +1,5 @@ -2019 Atomic Weights - +2023 Atomic Weights + @@ -7,15 +7,15 @@
IUPAC Commission on Isotopic Abundances and Atomic Weights.

-

ATOMIC WEIGHTS OF THE ELEMENTS 2019

+

ATOMIC WEIGHTS OF THE ELEMENTS 2023

-These tables are based on the 2015 table with changes from the 2015 table for the values of aluminium, argon, cobalt, gold, holmium, iridium, manganese, niobium, praseodymium, protactinium, rhodium, terbium, thulium and yttrium. See report 5 June 2018. The revised value of hafnium was reported 11 December 2019

+These tables are based on the 2021 table with changes from the 2019 table for the values of Ar, Hf, Ir, Pb and Yb and changes to the uncertainty for Al, Au, Co, F, Ho, Mn, Nb, Pa, Pr, Rh, Sc, Tb, Tm, and Y. The values of Gd, Lu and Zr were revised and published in 2024.

-https://www.qmul.ac.uk/sbcs/iupac/AtWt/

+https://iupac.qmul.ac.uk/AtWt/

World Wide Web version of atomic weight data originally prepared by G. P. Moss, from a file provided by D. R. Lide.

-Previous values may be consulted from the 1993 table, the 1995 table, the 1997 table, the 1999 table, the 2001 table, the 2005 table, the 2007 table, the 2009 table, the 2011 table, the 2013 table or the 2015 table.

+Previous values may be consulted from the 1993 table, the 1995 table, the 1997 table, the 1999 table, the 2001 table, the 2005 table, the 2007 table, the 2009 table, the 2011 table, the 2013 table, the 2015 table, 2019 table or the 2021 table.

The standard atomic weights of twelve elements having two or more stable isotopes have variability of atomic-weight values in natural terrestrial materials. These are given in table 1 below. In the other lists the values quoted are those suggested for material where the origin of the sample is unknown. For radioactive elements the isotope with the longest half-life is quoted in parenthesis. The original paper should be consulted for full details of the variation in atomic weight and the half life of the radioisotopes quoted below.

@@ -45,34 +45,34 @@

ATOMIC WEIGHTS OF THE ELEMENTS 2019

82Pblead206.14207.94

-See original paper for the range of these elements from different sources [Isotope-abundance variations and atomic weights of selected elements: 2016 (IUPAC Technical Report), Pure Appl. Chem. 2016, 88(12), 1203-1224. and Pure Appl. Chem. 2021, 93(1), 155-166]

+See original paper for the range of these elements from different sources [Isotope-abundance variations and atomic weights of selected elements: 2016 (IUPAC Technical Report), Pure Appl. Chem. 2016, 88(12), 1203-1224., Pure Appl. Chem. 2021, 93(1), 155-166 and Pure Appl. Chem. 2022, 94]

Table 2. List of Elements in Atomic Number Order.

- + - + - - - - - + + + + + - + - - - - - + + + + + - + @@ -86,12 +86,12 @@

ATOMIC WEIGHTS OF THE ELEMENTS 2019

- + - - + + @@ -115,14 +115,14 @@

ATOMIC WEIGHTS OF THE ELEMENTS 2019

- - + + - + - + - + @@ -132,8 +132,8 @@

ATOMIC WEIGHTS OF THE ELEMENTS 2019

- - + + @@ -196,7 +196,7 @@

ATOMIC WEIGHTS OF THE ELEMENTS 2019

- + @@ -204,13 +204,13 @@

ATOMIC WEIGHTS OF THE ELEMENTS 2019

- - + + - + @@ -226,16 +226,16 @@

ATOMIC WEIGHTS OF THE ELEMENTS 2019

- + - + - + @@ -244,11 +244,11 @@

ATOMIC WEIGHTS OF THE ELEMENTS 2019

- + - - + + @@ -261,11 +261,11 @@

ATOMIC WEIGHTS OF THE ELEMENTS 2019

- + - + @@ -284,22 +284,22 @@

ATOMIC WEIGHTS OF THE ELEMENTS 2019

- + - + - + - - + + - + @@ -307,9 +307,9 @@

ATOMIC WEIGHTS OF THE ELEMENTS 2019

- + - +
At No     Symbol     NameAtomic WtNotes
1HHydrogen1.0083, 5
1HHydrogen1.0080(2)3, 5
2HeHelium4.002 602(2)1, 2
3LiLithium6.943, 5
3LiLithium6.94(6)3, 5
4BeBeryllium9.012 1831(5)
5BBoron10.813, 5
6CCarbon12.0115
7NNitrogen14.0075
8OOxygen15.9995
9FFluorine18.998 403 163(6)
5BBoron10.81(2)3, 5
6CCarbon12.011(2)5
7NNitrogen14.007(1)5
8OOxygen15.999(1)5
9FFluorine18.998 403 162(5)
10NeNeon20.1797(6)1, 3
11NaSodium22.989 769 28(2)    
12MgMagnesium24.3055
12MgMagnesium24.305(2)5
13AlAluminium26.981 5384(3)
14SiSilicon28.0855
15PPhosphorus30.973 761 998(5)
16SSulfur32.065
17ClChlorine35.453, 5
18ArArgon39.948(1)1, 2, 5
14SiSilicon28.085(1)5
15PPhosphorus(30.973 761 998(5)
16SSulfur32.06(2)5
17ClChlorine35.45(1)3, 5
18ArArgon39.95(16)1, 2, 5
19KPotassium39.0983(1)
20CaCalcium40.078(4)
21ScScandium44.955 908(5)
21ScScandium44.955 907(4)
22TiTitanium47.867(1)
23VVanadium50.9415(1)
24CrChromium51.9961(6)
32GeGermanium72.630(8)
33AsArsenic74.921 595(6)
34SeSelenium78.971(8)
35BrBromine79.9045
35BrBromine79.904(3)_5
36KrKrypton83.798(2)1, 3
37RbRubidium85.4678(3)1
38SrStrontium87.62(1)1, 2
39YYttrium88.905 84(1)
40ZrZirconium91.224(2)1
39YYttrium88.905 838(2)
40ZrZirconium91.222(3)1
41NbNiobium92.906 37(1)
42MoMolybdenum95.95(1)1
43TcTechnetium[97]4
61PmPromethium[145]
62SmSamarium150.36(2)1
63EuEuropium151.964(1)1
64GdGadolinium157.25(3)1
65TbTerbium158.925 354(8)
64GdGadolinium157.249(2)1
65TbTerbium158.925 354(7)
66DyDysprosium162.500(1)1
67HoHolmium164.930 328(7)
67HoHolmium164.930 329(5)
68ErErbium167.259(3)1
69TmThulium168.934 218(6)
69TmThulium168.934 219(5)
70YbYtterbium173.045(10)1
71LuLutetium174.9668(1)1
71LuLutetium174.966 69(5)1
72HfHafnium178.486(6)
73TaTantalum180.947 88(2)
74WTungsten183.84(1)
78PtPlatinum195.084(9)
79AuGold196.966 570(4)
80HgMercury200.592(3)
81TlThallium204.385
82PbLead207.2(1)1, 2, 5
81TlThallium204.38(1)5
82PbLead207.2(1.1)1, 2, 5
83BiBismuth208.980 40(1)
84PoPolonium[209]4
85AtAstatine[210]4
13AlAluminium26.981 5384(3)
95AmAmericium[243]4
51SbAntimony121.760(1)1
18ArArgon39.948(1)1, 2, 5
18ArArgon39.95(16)1, 2, 5
33AsArsenic74.921 595(6)
85AtAstatine[210]4
56BaBarium137.327(7)
4BeBeryllium9.012 1831(5)
83BiBismuth208.980 40(1)
107BhBohrium[270]4
5BBoron10.813, 5
35BrBromine79.9045
5BBoron10.81(2)3, 5
35BrBromine79.904(3)5
48CdCadmium112.414(4)1
55CsCaesium132.905 451 96(6)
20CaCalcium40.078(4)1
98CfCalifornium[251]4
6CCarbon12.0115
6CCarbon12.011(2)5
58CeCerium140.116(1)1
17ClChlorine35.453, 5
24CrChromium51.9961(6)
63EuEuropium151.964(1)1
100FmFermium[257]4
114FlFlerovium[289]4
9FFluorine18.998 403 163(6)
9FFluorine18.998 403 162(5)
87FrFrancium[223]4
64GdGadolinium157.25(3)1
64GdGadolinium157.249(2)1
31GaGallium69.723(1)
32GeGermanium72.630(8)
79AuGold196.966 570(4)
72HfHafnium178.486(6)
108HsHassium[270]4
2HeHelium4.002 602(2)1, 2
67HoHolmium164.930 328(7)
67HoHolmium164.930 329(5)
1HHydrogen1.0083, 5
49InIndium114.818(1)
53IIodine126.904 47(3)
36KrKrypton83.798(2)1, 3
57LaLanthanum138.905 47(7)1
103LrLawrencium[262]4
82PbLead207.2(1)1, 2, 5
82PbLead207.2(1.1)1, 2, 5
3LiLithium6.943, 5
116LvLivermorium[293]4
71LuLutetium174.9668(1)1
12MgMagnesium24.3055
71LuLutetium174.966 69(5)1
12MgMagnesium24.305(2)5
25MnManganese54.938 043(2)
109MtMeitnerium[278]4
101MdMendelevium[258]4
28NiNickel58.6934(4)
113NhNihonium [286]4
41NbNiobium92.906 37(1)
7NNitrogen14.0075
7NNitrogen14.007(1)5
102NoNobelium[259]4
118OgOganesson[294]4
76OsOsmium190.23(3)1
8OOxygen15.9995
8OOxygen15.999(1)5
46PdPalladium106.42(1)1
15PPhosphorus30.973 761 998(5)
78PtPlatinum195.084(9)
44RuRuthenium101.07(2)1
104RfRutherfordium[267]4
62SmSamarium150.36(2)1
21ScScandium44.955 908(5)
21ScScandium44.955 907(4)
106SgSeaborgium[269]4
34SeSelenium78.971(8)
14SiSilicon28.0855
14SiSilicon28.085(1)5
47AgSilver107.8682(2)1
11NaSodium22.989 769 28(2)    
38SrStrontium87.62(1)1, 2
16SSulfur32.065
16SSulfur32.06(2)5
73TaTantalum180.947 88(2)
43TcTechnetium[97]4
52TeTellurium127.60(3)1
117TsTennessine[293]4
65TbTerbium158.925 354(8)
81TlThallium204.385
65TbTerbium158.925 354(7)
81TlThallium204.38(1)5
90ThThorium232.0377(4)1, 4
69TmThulium168.934 218(6)
69TmThulium168.934 219(5)
50SnTin118.710(7)1
22TiTitanium47.867(1)
74WTungsten183.84(1)
23VVanadium50.9415(1)
54XeXenon131.293(6)1, 3
70YbYtterbium173.045(10)1
39YYttrium88.905 84(1)
39YYttrium88.905 838(2)
30ZnZinc65.38(2)2
40ZrZirconium91.224(2)1
40ZrZirconium91.222(3)1

    @@ -318,7 +318,7 @@

    ATOMIC WEIGHTS OF THE ELEMENTS 2019

  1. Range in isotopic composition of normal terrestrial material prevents a more precise value being given; the tabulated value should be applicable to any normal material. -
  2. Modified isotopic compositions may be found in commercially available material because it has been subject to an undisclosed or inadvertant isotopic fractionation. Substantial deviations in atomic weight of the element from that given in the Table can occur. +
  3. Modified isotopic compositions may be found in commercially available material because it has been subject to an undisclosed or inadvertent isotopic fractionation. Substantial deviations in atomic weight of the element from that given in the Table can occur.
  4. Element has no stable nuclides. The value enclosed in brackets, e.g. [209], indicates the mass number of the longest-lived isotope of the element. However three such elements (Th, Pa, and U) do have a characteristic terrestrial isotopic composition, and for these an atomic weight is tabulated. diff --git a/src/chemformula/elements.py b/src/chemformula/elements.py index d1b47d5..0e508e5 100644 --- a/src/chemformula/elements.py +++ b/src/chemformula/elements.py @@ -1,5 +1,5 @@ ''' -ATOMIC WEIGHTS OF THE ELEMENTS (2019) +ATOMIC WEIGHTS OF THE ELEMENTS (2023) from the IUPAC Commission on Isotopic Abundances and Atomic Weights Based on the following reports: @@ -10,8 +10,10 @@ - Pure Appl. Chem., 2016, 88, 1225-1229 (https://doi.org/10.1515/pac-2016-0501) - Chem. Int., 2018, 40(4), 23-24 (https://doi.org/10.1515/ci-2018-0409) - Chem. Int., 2020, 42(2), 31 (https://doi.org/10.1515/ci-2020-0222) + - Pure Appl. Chem., 2022, 94(5), 573-600 (https://doi.org/10.1515/pac-2019-0603) + - Chem. Int., 2025, 47(1), 20-20 (https://doi.org/10.1515/ci-2025-0105) -Data taken from: https://www.qmul.ac.uk/sbcs/iupac/AtWt/ +Data taken from: https://iupac.qmul.ac.uk/AtWt/ Quoted atomic weights are those suggested for materials where the origin of the sample is unknown. For radioactive elements the isotope with the longest half-life is quoted as an integer. @@ -28,7 +30,7 @@ def atomic_weight(element): "C": 12.011, "N": 14.007, "O": 15.999, - "F": 18.998403163, + "F": 18.998403162, "Ne": 20.1797, "Na": 22.98976928, "Mg": 24.305, @@ -37,10 +39,10 @@ def atomic_weight(element): "P": 30.973761998, "S": 32.06, "Cl": 35.45, - "Ar": 39.948, + "Ar": 39.95, "K": 39.0983, "Ca": 40.078, - "Sc": 44.955908, + "Sc": 44.955907, "Ti": 47.867, "V": 50.9415, "Cr": 51.9961, @@ -58,8 +60,8 @@ def atomic_weight(element): "Kr": 83.798, "Rb": 85.4678, "Sr": 87.62, - "Y": 88.90584, - "Zr": 91.224, + "Y": 88.905838, + "Zr": 91.222, "Nb": 92.90637, "Mo": 95.95, "Tc": 97, @@ -83,14 +85,14 @@ def atomic_weight(element): "Pm": 145, "Sm": 150.36, "Eu": 151.964, - "Gd": 157.25, + "Gd": 157.249, "Tb": 158.925354, "Dy": 162.500, - "Ho": 164.930328, + "Ho": 164.930329, "Er": 167.259, - "Tm": 168.934218, + "Tm": 168.934219, "Yb": 173.045, - "Lu": 174.9668, + "Lu": 174.96669, "Hf": 178.486, "Ta": 180.94788, "W": 183.84, From 9b9b6ab561009d7274f1e06f27fe726a40f098e5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Axel=20M=C3=BCller?= <87638982+molshape@users.noreply.github.com> Date: Sat, 2 Aug 2025 12:25:10 +0200 Subject: [PATCH 2/2] Update Atomic Weights -> 1.4.0 - Update atomic weights for F, Ar, Sc, Y, Zr, Gd, Ho, Tm, and Lu in `elements.py` - Update `README.md` accordingly - Update literature references - Bump version to 1.4.0 --- README.md | 4 +- misc/{AtWt19.html => AtWt23.html} | 104 +++++++++++++++--------------- pyproject.toml | 2 +- src/chemformula/elements.py | 24 +++---- uv.lock | 2 +- 5 files changed, 70 insertions(+), 66 deletions(-) rename misc/{AtWt19.html => AtWt23.html} (83%) diff --git a/README.md b/README.md index dbec55d..8ab084c 100644 --- a/README.md +++ b/README.md @@ -273,7 +273,9 @@ All atomic weights are taken from the IUPAC Commission on Isotopic Abundances an - [*Pure Appl. Chem.*, **2016**, *88*, 1225-1229](https://doi.org/10.1515/pac-2016-0501) - [*Chem. Int.*, **2018**, *40*(4), 23-24](https://doi.org/10.1515/ci-2018-0409) - [*Chem. Int.*, **2020**, *42*(2), 31](https://doi.org/10.1515/ci-2020-0222) +- [*Pure Appl. Chem.*, **2022**, *94*(5), 573-600](https://doi.org/10.1515/pac-2019-0603) +- [*Chem. Int.*, **2025**, *47*(1), 20-20](https://doi.org/10.1515/ci-2025-0105) -The actual data has been downloaded from https://www.qmul.ac.uk/sbcs/iupac/AtWt/ as of August 8th, 2021. The original data has been mirrored to [/misc/AtWt19.html](https://github.com/molshape/ChemFormula/blob/main/misc/AtWt19.html). +The current data has been downloaded from https://iupac.qmul.ac.uk/AtWt/ as of August 2nd, 2025. The original data has been mirrored to [/misc/AtWt23.html](https://github.com/molshape/ChemFormula/blob/main/misc/AtWt23.html). Quoted atomic weights are those suggested for materials where the origin of the sample is unknown. For most radioactive elements the isotope with the longest half-life is quoted as an integer. diff --git a/misc/AtWt19.html b/misc/AtWt23.html similarity index 83% rename from misc/AtWt19.html rename to misc/AtWt23.html index bd2ad10..0a85c0b 100644 --- a/misc/AtWt19.html +++ b/misc/AtWt23.html @@ -1,5 +1,5 @@ -2019 Atomic Weights - +2023 Atomic Weights + @@ -7,15 +7,15 @@
    IUPAC Commission on Isotopic Abundances and Atomic Weights.

    -

    ATOMIC WEIGHTS OF THE ELEMENTS 2019

    +

    ATOMIC WEIGHTS OF THE ELEMENTS 2023

    -These tables are based on the 2015 table with changes from the 2015 table for the values of aluminium, argon, cobalt, gold, holmium, iridium, manganese, niobium, praseodymium, protactinium, rhodium, terbium, thulium and yttrium. See report 5 June 2018. The revised value of hafnium was reported 11 December 2019

    +These tables are based on the 2021 table with changes from the 2019 table for the values of Ar, Hf, Ir, Pb and Yb and changes to the uncertainty for Al, Au, Co, F, Ho, Mn, Nb, Pa, Pr, Rh, Sc, Tb, Tm, and Y. The values of Gd, Lu and Zr were revised and published in 2024.

    -https://www.qmul.ac.uk/sbcs/iupac/AtWt/

    +https://iupac.qmul.ac.uk/AtWt/

    World Wide Web version of atomic weight data originally prepared by G. P. Moss, from a file provided by D. R. Lide.

    -Previous values may be consulted from the 1993 table, the 1995 table, the 1997 table, the 1999 table, the 2001 table, the 2005 table, the 2007 table, the 2009 table, the 2011 table, the 2013 table or the 2015 table.

    +Previous values may be consulted from the 1993 table, the 1995 table, the 1997 table, the 1999 table, the 2001 table, the 2005 table, the 2007 table, the 2009 table, the 2011 table, the 2013 table, the 2015 table, 2019 table or the 2021 table.

    The standard atomic weights of twelve elements having two or more stable isotopes have variability of atomic-weight values in natural terrestrial materials. These are given in table 1 below. In the other lists the values quoted are those suggested for material where the origin of the sample is unknown. For radioactive elements the isotope with the longest half-life is quoted in parenthesis. The original paper should be consulted for full details of the variation in atomic weight and the half life of the radioisotopes quoted below.

    @@ -45,34 +45,34 @@

    ATOMIC WEIGHTS OF THE ELEMENTS 2019

    82Pblead206.14207.94

    -See original paper for the range of these elements from different sources [Isotope-abundance variations and atomic weights of selected elements: 2016 (IUPAC Technical Report), Pure Appl. Chem. 2016, 88(12), 1203-1224. and Pure Appl. Chem. 2021, 93(1), 155-166]

    +See original paper for the range of these elements from different sources [Isotope-abundance variations and atomic weights of selected elements: 2016 (IUPAC Technical Report), Pure Appl. Chem. 2016, 88(12), 1203-1224., Pure Appl. Chem. 2021, 93(1), 155-166 and Pure Appl. Chem. 2022, 94]

    Table 2. List of Elements in Atomic Number Order.

    - + - + - - - - - + + + + + - + - - - - - + + + + + - + @@ -86,12 +86,12 @@

    ATOMIC WEIGHTS OF THE ELEMENTS 2019

    - + - - + + @@ -115,14 +115,14 @@

    ATOMIC WEIGHTS OF THE ELEMENTS 2019

    - - + + - + - + - + @@ -132,8 +132,8 @@

    ATOMIC WEIGHTS OF THE ELEMENTS 2019

    - - + + @@ -196,7 +196,7 @@

    ATOMIC WEIGHTS OF THE ELEMENTS 2019

    - + @@ -204,13 +204,13 @@

    ATOMIC WEIGHTS OF THE ELEMENTS 2019

    - - + + - + @@ -226,16 +226,16 @@

    ATOMIC WEIGHTS OF THE ELEMENTS 2019

    - + - + - + @@ -244,11 +244,11 @@

    ATOMIC WEIGHTS OF THE ELEMENTS 2019

    - + - - + + @@ -261,11 +261,11 @@

    ATOMIC WEIGHTS OF THE ELEMENTS 2019

    - + - + @@ -284,22 +284,22 @@

    ATOMIC WEIGHTS OF THE ELEMENTS 2019

    - + - + - + - - + + - + @@ -307,9 +307,9 @@

    ATOMIC WEIGHTS OF THE ELEMENTS 2019

    - + - +
    At No     Symbol     NameAtomic WtNotes
    1HHydrogen1.0083, 5
    1HHydrogen1.0080(2)3, 5
    2HeHelium4.002 602(2)1, 2
    3LiLithium6.943, 5
    3LiLithium6.94(6)3, 5
    4BeBeryllium9.012 1831(5)
    5BBoron10.813, 5
    6CCarbon12.0115
    7NNitrogen14.0075
    8OOxygen15.9995
    9FFluorine18.998 403 163(6)
    5BBoron10.81(2)3, 5
    6CCarbon12.011(2)5
    7NNitrogen14.007(1)5
    8OOxygen15.999(1)5
    9FFluorine18.998 403 162(5)
    10NeNeon20.1797(6)1, 3
    11NaSodium22.989 769 28(2)    
    12MgMagnesium24.3055
    12MgMagnesium24.305(2)5
    13AlAluminium26.981 5384(3)
    14SiSilicon28.0855
    15PPhosphorus30.973 761 998(5)
    16SSulfur32.065
    17ClChlorine35.453, 5
    18ArArgon39.948(1)1, 2, 5
    14SiSilicon28.085(1)5
    15PPhosphorus(30.973 761 998(5)
    16SSulfur32.06(2)5
    17ClChlorine35.45(1)3, 5
    18ArArgon39.95(16)1, 2, 5
    19KPotassium39.0983(1)
    20CaCalcium40.078(4)
    21ScScandium44.955 908(5)
    21ScScandium44.955 907(4)
    22TiTitanium47.867(1)
    23VVanadium50.9415(1)
    24CrChromium51.9961(6)
    32GeGermanium72.630(8)
    33AsArsenic74.921 595(6)
    34SeSelenium78.971(8)
    35BrBromine79.9045
    35BrBromine79.904(3)_5
    36KrKrypton83.798(2)1, 3
    37RbRubidium85.4678(3)1
    38SrStrontium87.62(1)1, 2
    39YYttrium88.905 84(1)
    40ZrZirconium91.224(2)1
    39YYttrium88.905 838(2)
    40ZrZirconium91.222(3)1
    41NbNiobium92.906 37(1)
    42MoMolybdenum95.95(1)1
    43TcTechnetium[97]4
    61PmPromethium[145]
    62SmSamarium150.36(2)1
    63EuEuropium151.964(1)1
    64GdGadolinium157.25(3)1
    65TbTerbium158.925 354(8)
    64GdGadolinium157.249(2)1
    65TbTerbium158.925 354(7)
    66DyDysprosium162.500(1)1
    67HoHolmium164.930 328(7)
    67HoHolmium164.930 329(5)
    68ErErbium167.259(3)1
    69TmThulium168.934 218(6)
    69TmThulium168.934 219(5)
    70YbYtterbium173.045(10)1
    71LuLutetium174.9668(1)1
    71LuLutetium174.966 69(5)1
    72HfHafnium178.486(6)
    73TaTantalum180.947 88(2)
    74WTungsten183.84(1)
    78PtPlatinum195.084(9)
    79AuGold196.966 570(4)
    80HgMercury200.592(3)
    81TlThallium204.385
    82PbLead207.2(1)1, 2, 5
    81TlThallium204.38(1)5
    82PbLead207.2(1.1)1, 2, 5
    83BiBismuth208.980 40(1)
    84PoPolonium[209]4
    85AtAstatine[210]4
    13AlAluminium26.981 5384(3)
    95AmAmericium[243]4
    51SbAntimony121.760(1)1
    18ArArgon39.948(1)1, 2, 5
    18ArArgon39.95(16)1, 2, 5
    33AsArsenic74.921 595(6)
    85AtAstatine[210]4
    56BaBarium137.327(7)
    4BeBeryllium9.012 1831(5)
    83BiBismuth208.980 40(1)
    107BhBohrium[270]4
    5BBoron10.813, 5
    35BrBromine79.9045
    5BBoron10.81(2)3, 5
    35BrBromine79.904(3)5
    48CdCadmium112.414(4)1
    55CsCaesium132.905 451 96(6)
    20CaCalcium40.078(4)1
    98CfCalifornium[251]4
    6CCarbon12.0115
    6CCarbon12.011(2)5
    58CeCerium140.116(1)1
    17ClChlorine35.453, 5
    24CrChromium51.9961(6)
    63EuEuropium151.964(1)1
    100FmFermium[257]4
    114FlFlerovium[289]4
    9FFluorine18.998 403 163(6)
    9FFluorine18.998 403 162(5)
    87FrFrancium[223]4
    64GdGadolinium157.25(3)1
    64GdGadolinium157.249(2)1
    31GaGallium69.723(1)
    32GeGermanium72.630(8)
    79AuGold196.966 570(4)
    72HfHafnium178.486(6)
    108HsHassium[270]4
    2HeHelium4.002 602(2)1, 2
    67HoHolmium164.930 328(7)
    67HoHolmium164.930 329(5)
    1HHydrogen1.0083, 5
    49InIndium114.818(1)
    53IIodine126.904 47(3)
    36KrKrypton83.798(2)1, 3
    57LaLanthanum138.905 47(7)1
    103LrLawrencium[262]4
    82PbLead207.2(1)1, 2, 5
    82PbLead207.2(1.1)1, 2, 5
    3LiLithium6.943, 5
    116LvLivermorium[293]4
    71LuLutetium174.9668(1)1
    12MgMagnesium24.3055
    71LuLutetium174.966 69(5)1
    12MgMagnesium24.305(2)5
    25MnManganese54.938 043(2)
    109MtMeitnerium[278]4
    101MdMendelevium[258]4
    28NiNickel58.6934(4)
    113NhNihonium [286]4
    41NbNiobium92.906 37(1)
    7NNitrogen14.0075
    7NNitrogen14.007(1)5
    102NoNobelium[259]4
    118OgOganesson[294]4
    76OsOsmium190.23(3)1
    8OOxygen15.9995
    8OOxygen15.999(1)5
    46PdPalladium106.42(1)1
    15PPhosphorus30.973 761 998(5)
    78PtPlatinum195.084(9)
    44RuRuthenium101.07(2)1
    104RfRutherfordium[267]4
    62SmSamarium150.36(2)1
    21ScScandium44.955 908(5)
    21ScScandium44.955 907(4)
    106SgSeaborgium[269]4
    34SeSelenium78.971(8)
    14SiSilicon28.0855
    14SiSilicon28.085(1)5
    47AgSilver107.8682(2)1
    11NaSodium22.989 769 28(2)    
    38SrStrontium87.62(1)1, 2
    16SSulfur32.065
    16SSulfur32.06(2)5
    73TaTantalum180.947 88(2)
    43TcTechnetium[97]4
    52TeTellurium127.60(3)1
    117TsTennessine[293]4
    65TbTerbium158.925 354(8)
    81TlThallium204.385
    65TbTerbium158.925 354(7)
    81TlThallium204.38(1)5
    90ThThorium232.0377(4)1, 4
    69TmThulium168.934 218(6)
    69TmThulium168.934 219(5)
    50SnTin118.710(7)1
    22TiTitanium47.867(1)
    74WTungsten183.84(1)
    23VVanadium50.9415(1)
    54XeXenon131.293(6)1, 3
    70YbYtterbium173.045(10)1
    39YYttrium88.905 84(1)
    39YYttrium88.905 838(2)
    30ZnZinc65.38(2)2
    40ZrZirconium91.224(2)1
    40ZrZirconium91.222(3)1

      @@ -318,7 +318,7 @@

      ATOMIC WEIGHTS OF THE ELEMENTS 2019

    1. Range in isotopic composition of normal terrestrial material prevents a more precise value being given; the tabulated value should be applicable to any normal material. -
    2. Modified isotopic compositions may be found in commercially available material because it has been subject to an undisclosed or inadvertant isotopic fractionation. Substantial deviations in atomic weight of the element from that given in the Table can occur. +
    3. Modified isotopic compositions may be found in commercially available material because it has been subject to an undisclosed or inadvertent isotopic fractionation. Substantial deviations in atomic weight of the element from that given in the Table can occur.
    4. Element has no stable nuclides. The value enclosed in brackets, e.g. [209], indicates the mass number of the longest-lived isotope of the element. However three such elements (Th, Pa, and U) do have a characteristic terrestrial isotopic composition, and for these an atomic weight is tabulated. diff --git a/pyproject.toml b/pyproject.toml index 97b13ec..6a4bfd4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [project] name = "chemformula" -version = "1.3.1" +version = "1.4.0" description = "ChemFormula is a Python class for working with chemical formulas. It allows parsing chemical formulas, generating formatted output strings and calculating formula weights." readme = "README.md" authors = [ diff --git a/src/chemformula/elements.py b/src/chemformula/elements.py index d1b47d5..0e508e5 100644 --- a/src/chemformula/elements.py +++ b/src/chemformula/elements.py @@ -1,5 +1,5 @@ ''' -ATOMIC WEIGHTS OF THE ELEMENTS (2019) +ATOMIC WEIGHTS OF THE ELEMENTS (2023) from the IUPAC Commission on Isotopic Abundances and Atomic Weights Based on the following reports: @@ -10,8 +10,10 @@ - Pure Appl. Chem., 2016, 88, 1225-1229 (https://doi.org/10.1515/pac-2016-0501) - Chem. Int., 2018, 40(4), 23-24 (https://doi.org/10.1515/ci-2018-0409) - Chem. Int., 2020, 42(2), 31 (https://doi.org/10.1515/ci-2020-0222) + - Pure Appl. Chem., 2022, 94(5), 573-600 (https://doi.org/10.1515/pac-2019-0603) + - Chem. Int., 2025, 47(1), 20-20 (https://doi.org/10.1515/ci-2025-0105) -Data taken from: https://www.qmul.ac.uk/sbcs/iupac/AtWt/ +Data taken from: https://iupac.qmul.ac.uk/AtWt/ Quoted atomic weights are those suggested for materials where the origin of the sample is unknown. For radioactive elements the isotope with the longest half-life is quoted as an integer. @@ -28,7 +30,7 @@ def atomic_weight(element): "C": 12.011, "N": 14.007, "O": 15.999, - "F": 18.998403163, + "F": 18.998403162, "Ne": 20.1797, "Na": 22.98976928, "Mg": 24.305, @@ -37,10 +39,10 @@ def atomic_weight(element): "P": 30.973761998, "S": 32.06, "Cl": 35.45, - "Ar": 39.948, + "Ar": 39.95, "K": 39.0983, "Ca": 40.078, - "Sc": 44.955908, + "Sc": 44.955907, "Ti": 47.867, "V": 50.9415, "Cr": 51.9961, @@ -58,8 +60,8 @@ def atomic_weight(element): "Kr": 83.798, "Rb": 85.4678, "Sr": 87.62, - "Y": 88.90584, - "Zr": 91.224, + "Y": 88.905838, + "Zr": 91.222, "Nb": 92.90637, "Mo": 95.95, "Tc": 97, @@ -83,14 +85,14 @@ def atomic_weight(element): "Pm": 145, "Sm": 150.36, "Eu": 151.964, - "Gd": 157.25, + "Gd": 157.249, "Tb": 158.925354, "Dy": 162.500, - "Ho": 164.930328, + "Ho": 164.930329, "Er": 167.259, - "Tm": 168.934218, + "Tm": 168.934219, "Yb": 173.045, - "Lu": 174.9668, + "Lu": 174.96669, "Hf": 178.486, "Ta": 180.94788, "W": 183.84, diff --git a/uv.lock b/uv.lock index 080b7a5..4eca76d 100644 --- a/uv.lock +++ b/uv.lock @@ -13,7 +13,7 @@ wheels = [ [[package]] name = "chemformula" -version = "1.3.1" +version = "1.4.0" source = { editable = "." } dependencies = [ { name = "casregnum" },