Data for "Benchmarking General-Purpose Machine Learning-Based Quantum Mechanical Method AIQM1 on Reaction Barrier Heights"

Data for "Benchmarking General-Purpose Machine Learning-Based Method AIQM1 on Reaction Barrier Heights" by Yuxinxin Chen, Yanchi Ou, Peikun Zheng, Yaohuang Huang, Fuchun Ge, Pavlo O. Dral, J. Chem. Phys., 2023, 158, in press, DOI: 10.1063/5.0137101. <br> Data_GMTKN55_dissociation.xlsx - contains raw data for GMTKN55 (errors of each method, NN SDs, RMSDs, CCSD(T)*/CBS energies, and figures with overlapped geometries) and energies for ethanol along dissociation curve BHPERI_opt_xyz.tar.gz - contains XYZ geometries of TSs and reactants in the BHPERI dataset optimized at AIQM1, ANI-1ccx, ODM2, and GFN2-xTB GMTKN55-mol.csv - contains energies of all molecules in the GMTKN55 dataset calculated at AIQM1, ODM2, ODM2*, GFN2-xTB, ANI-1ccx, and B3LYP/6-31G* as well as NN contributions, atomic energy shifts, D4 corrections, and NN SD from AIQM1 calculations. GMTKN55-reaction.csv - contains errors in reaction barriers for the GMTKN55 dataset calculated at AIQM1, ODM2, GFN2-xTB, ANI-1ccx, and B3LYP/6-31G* as well as reference barriers. It also includes B3LYP-D3/def2-QZVP and M08HX-D3/def2-QZVP extracted from the original GMTKN55 database. BH9-mol.csv - contains energies of all molecules in the BH9 dataset calculated at AIQM1, ODM2, ODM2*, GFN2-xTB, ANI-1ccx, and B3LYP/6-31G* as well as NN contributions, atomic energy shifts, D4 corrections, and NN SD from AIQM1 calculations. BH9-reaction.csv - contains errors in reaction barriers for the BH9 dataset calculated at AIQM1, ODM2, GFN2-xTB, ANI-1ccx, and B3LYP/6-31G* as well as reference barriers. Green-mol.csv - contains energies of all molecules in the Green24k dataset calculated at AIQM1, ODM2*, GFN2-xTB, and ANI-1ccx as well as NN contributions, atomic energy shifts, D4 corrections, and NN SD from AIQM1 calculations. Green-reaction.csv - contains errors in reaction barriers for the Green24k dataset calculated at AIQM1, ODM2*, GFN2-xTB, and ANI-1ccx as well as reference barriers. ethanol_dissociation.xyz - contains XYZ geometries of ethanol along the dissociation curve