Toward Accurate Quantum Mechanical Thermochemistry: (2) Optimal Methods for Enthalpy Calculations from Comprehensive Benchmarks of 284 Model Chemistries
Year: 2025
Type: article
Abstract: 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
Institution: Massachusetts Institute of Technology
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W6930662974
FWCI:
Cites:
Cited by:
Related to: