Database of small organic molecules in the global minimum conformation gminorg is a database of small organic molecules with a wide range of sizes (5-52 non-hydrogen atoms) and degrees of freedom (up to 13 rotatable bonds). This database was created to provide the ground for benchmarking systems for global optimization or conformation analysis techniques in computational chemistry. Molecular gometries were extracted from literature data and then optimized using quantum chemistry methods (level of theory: RI-MP2; see .csv files for info on used basis set)
The ./glob folder contains 68 .xyz structures in a global minimum configuration: 28 molecules obtained from the CCDC database (https://www.ccdc.cam.ac.uk/) 30 molecules obtained using the GED method 10 molecules obtained with use of microwave spectroscopy methods For more information see ./globdata.csv
The ./conf folder contains 40 .xyz structures in the global and one or several local minimum configurations: 19 molecules obtained using the GED method 21 structures obtained with use of microwave spectroscopy methods For more information see ./globdata.csv
TPE_global_optimization folder contains the final implementation of the global optimization routine using the Tree Parzen Estimator
A benchmarking package with an example of usage is also available in the ./benchmark_system
If you use this data or code in your research, please cite this paper Tree Parzen estimator for global geometry optimization: A benchmark and database of experimental gas-phase structures of organic molecules