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 |