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

Table 3. Mean Absolute Errors in Heats of Formation, Enthalpy Changes, and Activation Enthalpies at 298 K (kcal/mol), Bond Lengths (Å), Bond Angles (deg), Ionization Potentials (eV), and Dipole Moments (D) Calculated with the OMx, OMx-D3T, and ODMx Methods for the CHNO Set and Its Subsets.

subset N OM2 OM2-D3T ODM2 OM3 OM3-D3T ODM3
Heats of Formation
overall 138 3.05 5.10 2.64 3.00 6.95 2.74
CH 57 1.72 4.98 1.60 1.63 7.72 1.46
CHN 32 3.92 4.88 2.88 3.80 6.77 3.36
CHO 37 4.40 6.24 4.01 4.05 6.87 3.83
CHNO 4 1.96 2.13 2.38 3.24 3.45 3.39
HNO 8 3.28 3.12 2.86 4.53 4.43 4.01
Bond Lengths
overall 242 0.016 0.016 0.015 0.019 0.019 0.015
CH 113 0.010 0.010 0.009 0.009 0.009 0.009
CHN 49 0.015 0.015 0.014 0.027 0.027 0.015
CHO 57 0.018 0.018 0.018 0.022 0.022 0.021
CHNO 5 0.018 0.018 0.023 0.033 0.033 0.019
HNO 18 0.049 0.049 0.044 0.043 0.043 0.033
Bond Angles
overall 101 2.24 2.24 2.04 1.85 1.86 1.70
CH 38 1.46 1.48 1.48 1.23 1.25 1.27
CHN 22 2.30 2.28 2.11 1.82 1.80 1.64
CHO 31 2.45 2.44 2.11 2.03 2.04 1.96
HNO 10 4.42 4.42 3.85 3.76 3.75 2.69
Ionization Potentials
overall 52 0.26 0.26 0.23 0.44 0.44 0.41
CH 22 0.24 0.24 0.19 0.37 0.37 0.30
CHN 13 0.22 0.22 0.22 0.39 0.39 0.39
CHO 14 0.34 0.34 0.29 0.61 0.61 0.61
HNO 3 0.23 0.23 0.22 0.45 0.45 0.36
Dipole Moments
overall 63 0.25 0.25 0.26 0.26 0.26 0.23
CH 20 0.11 0.11 0.10 0.10 0.10 0.09
CHN 16 0.27 0.27 0.27 0.33 0.33 0.32
CHO 19 0.31 0.31 0.38 0.26 0.26 0.24
HNO 6 0.49 0.49 0.41 0.58 0.58 0.44
Enthalpy Changes at 298 K
overall 17 1.96 1.94 2.05 2.83 2.65 3.34
CH 9 0.52 0.48 0.41 1.08 0.76 0.85
CHN 3 4.09 4.07 3.57 5.65 5.63 8.11
CHO 3 3.63 3.67 4.67 3.91 3.98 4.20
Activation Enthalpies at 298 K
overall 60 1.55 1.55 1.77 1.53 1.48 2.01
CH 20 1.63 1.62 1.88 1.96 1.94 2.33
CHN 10 1.92 1.88 2.06 1.51 1.21 2.63
CHO 25 1.35 1.36 1.49 1.31 3.2 1.52
CHNO 3 1.43 1.44 2.40 0.68 0.68 2.19