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. 2019 Feb 8;15(3):1743–1760. doi: 10.1021/acs.jctc.8b01265

Table 7. Mean Absolute Errors in ZPVE-Exclusive Atomization Energies at 0 K (kcal/mol) Calculated with the OMx, OMx-D3T, and ODMx Methods for the W4-11-CHNOF Set and Its Subsets.

subset N OM2 OM2-D3T ODM2 OM3 OM3-D3T ODM3
TAE140 88 14.93 14.27 4.89 15.21 14.22 6.22
    4.81a 4.64a   6.47a 6.19a  
TAE_nonMR124 80 15.63 14.94 4.79 15.25 14.22 5.63
    4.84a 4.66a   6.05a 5.79a  
BDE99 79 8.15 7.95 6.46 9.65 9.29 7.31
    6.25a 6.18a   7.51a 7.31a  
HAT707 394 8.92 8.91 8.49 9.44 9.40 8.47
    9.17a 9.16a   9.73a 9.68a  
ISOMER20 19 8.54 8.56 8.00 8.32 8.35 9.03
    8.34a 8.35a   8.13a 8.17a  
SN13 13 5.55 5.35 5.20 4.31 4.15 4.94
    5.36a 5.24a   4.98a 5.13a  
a

The OMx and OMx-D3T energies are corrected by excluding ZPVE and thermal contributions.