Table 4. Mean Absolute Errors in Calculated Heats of Formation, Relative Energies and Barriers (kcal/mol), Bond Lengths (Å), Bond Angles (deg), Ionization Potentials (eV), and Dipole Moments (D) for the CHNO Set and Its Subsets: MNDO, AM1, PMx, and OMx.
| method |
|||||||||
|---|---|---|---|---|---|---|---|---|---|
| subset | N | MNDO | AM1 | PM3 | PM6 | PM7 | OM1 | OM2 | OM3 |
| Heats of Formation | |||||||||
| overall | 140 | 6.34 | 5.51 | 4.17 | 4.80 | 3.80 | 3.46 | 3.10 | 3.05 |
| CH | 57 | 5.90 | 4.89 | 3.63 | 4.74 | 3.50 | 2.49 | 1.72 | 1.63 |
| CHN | 32 | 6.24 | 4.65 | 5.02 | 4.30 | 4.11 | 4.27 | 3.92 | 3.80 |
| CHO | 39 | 4.80 | 5.54 | 3.69 | 4.53 | 3.42 | 3.41 | 4.53 | 4.20 |
| CHNO | 4 | 13.52 | 8.36 | 3.00 | 2.59 | 1.48 | 6.18 | 1.96 | 3.24 |
| HNO | 8 | 13.73 | 11.93 | 7.54 | 9.63 | 7.71 | 5.94 | 3.28 | 4.53 |
| Bond Lengths | |||||||||
| overall | 242 | 0.014 | 0.017 | 0.011 | 0.012 | 0.011 | 0.012 | 0.016 | 0.019 |
| CH | 113 | 0.011 | 0.013 | 0.011 | 0.009 | 0.009 | 0.012 | 0.010 | 0.009 |
| CHN | 49 | 0.011 | 0.015 | 0.010 | 0.010 | 0.009 | 0.009 | 0.015 | 0.027 |
| CHO | 57 | 0.017 | 0.019 | 0.011 | 0.013 | 0.011 | 0.013 | 0.018 | 0.022 |
| CHNO | 5 | 0.015 | 0.017 | 0.016 | 0.011 | 0.010 | 0.013 | 0.018 | 0.033 |
| HNO | 18 | 0.036 | 0.038 | 0.016 | 0.036 | 0.036 | 0.019 | 0.049 | 0.043 |
| Bond Angles | |||||||||
| overall | 101 | 2.56 | 1.90 | 2.08 | 2.14 | 2.31 | 1.82 | 2.24 | 1.85 |
| CH | 38 | 1.81 | 1.36 | 1.57 | 1.64 | 1.88 | 1.45 | 1.46 | 1.23 |
| CHN | 22 | 2.03 | 1.86 | 2.04 | 1.86 | 2.04 | 1.85 | 2.30 | 1.82 |
| CHO | 31 | 3.11 | 2.17 | 2.43 | 2.38 | 2.69 | 1.95 | 2.45 | 2.03 |
| HNO | 10 | 4.83 | 3.17 | 3.04 | 3.91 | 3.30 | 2.76 | 4.42 | 3.76 |
| Ionization Potentials | |||||||||
| overall | 52 | 0.46 | 0.36 | 0.42 | 0.45 | 0.42 | 0.32 | 0.26 | 0.44 |
| CH | 22 | 0.38 | 0.27 | 0.34 | 0.31 | 0.37 | 0.24 | 0.24 | 0.37 |
| CHN | 13 | 0.54 | 0.37 | 0.52 | 0.53 | 0.52 | 0.33 | 0.22 | 0.39 |
| CHO | 14 | 0.57 | 0.45 | 0.51 | 0.48 | 0.41 | 0.41 | 0.34 | 0.61 |
| HNO | 3 | 0.24 | 0.52 | 0.16 | 0.96 | 0.52 | 0.33 | 0.23 | 0.45 |
| Dipole Moments | |||||||||
| overall | 63 | 0.36 | 0.24 | 0.28 | 0.38 | 0.38 | 0.23 | 0.25 | 0.26 |
| CH | 20 | 0.30 | 0.16 | 0.16 | 0.24 | 0.24 | 0.08 | 0.11 | 0.10 |
| CHN | 16 | 0.54 | 0.48 | 0.39 | 0.54 | 0.54 | 0.40 | 0.27 | 0.33 |
| CHO | 19 | 0.22 | 0.10 | 0.25 | 0.39 | 0.33 | 0.23 | 0.31 | 0.26 |
| HNO | 6 | 0.40 | 0.32 | 0.31 | 0.38 | 0.56 | 0.31 | 0.49 | 0.58 |
| Relative Energies | |||||||||
| overall | 17 | 9.01 | 5.70 | 4.17 | 2.97 | 1.97 | 5.25 | 1.96 | 2.83 |
| CH | 9 | 4.34 | 2.62 | 1.83 | 1.19 | 1.39 | 3.20 | 0.52 | 1.08 |
| CHN | 3 | 9.48 | 7.37 | 4.71 | 2.91 | 2.17 | 6.04 | 4.09 | 5.65 |
| CHO | 3 | 13.22 | 7.78 | 9.30 | 4.17 | 3.41 | 6.63 | 3.63 | 3.91 |
| Barriers | |||||||||
| overall | 60 | 3.48 | 2.12 | 3.01 | 2.55 | 2.46 | 2.31 | 1.63 | 1.61 |
| CH | 20 | 4.27 | 3.31 | 3.25 | 3.65 | 3.32 | 2.37 | 1.69 | 2.01 |
| CHN | 10 | 3.20 | 1.32 | 3.17 | 3.39 | 3.17 | 3.03 | 1.91 | 1.51 |
| CHO | 25 | 2.42 | 1.42 | 2.07 | 1.46 | 1.56 | 1.61 | 1.50 | 1.45 |
| CHNO | 3 | 7.98 | 3.16 | 7.70 | 2.35 | 2.46 | 5.42 | 1.43 | 0.68 |