Toward Accurate Quantum Mechanical Thermochemistry: (2) Optimal Methods for Enthalpy Calculations from Comprehensive Benchmarks of 284 Model Chemistries

These are files used in the publication "Toward Accurate Quantum Mechanical Thermochemistry: (2) Optimal Methods for Enthalpy Calculations from Comprehensive Benchmarks of 284 Model Chemistries".

Please cite the journal article when using this data. Link to the paper: https://pubs.acs.org/doi/10.1021/acs.jpca.5c00615

• metrics_all_methods.csv: runtime and error metrics for all model chemistries in the benchmark
• recommended_level_log_files.zip: raw output log files from the QM calculations for the recommended model chemistries
• qm_outputs.json: optimized geometries, vibrational frequencies, and electronic energies for each model chemistry and reference species in a machine-readable format 
• calculated_enthalpy.zip: spreadsheets with calculated enthalpies for each reference species under each model chemistry, both before and after applying AEC and BAC corrections
• Petersson_BAC.py and Melius_BAC.py: BAC values for all model chemistries, which can also be found on GitHub at: https://github. com/ReactionMechanismGenerator/RMG-database/blob/main/input/quantum_ corrections/data.py
• AEC_corrections.py: AEC values for all model chemistries, which can also be found on GitHub at: https://github. com/ReactionMechanismGenerator/RMG-database/blob/main/input/quantum_ corrections/data.py