Table 5. Mean Absolute Errors in Calculated Heats of Formation (kcal/mol), Bond Lengths (Å), Bond Angles (deg), Ionization Potentials (eV), and Dipole Moments (D) for the FLUOR Set and Its Subsets: MNDO, AM1, PMx, and OMx.
method |
|||||||||
---|---|---|---|---|---|---|---|---|---|
subset | N | MNDO | AM1 | PM3 | PM6 | PM7 | OM1 | OM2 | OM3 |
Heats of Formation | |||||||||
overall | 48 | 10.81 | 7.75 | 5.87 | 5.21 | 5.82 | 4.92 | 3.41 | 3.70 |
CHF | 39 | 9.89 | 7.37 | 4.96 | 4.92 | 5.57 | 3.67 | 3.72 | 3.88 |
HNOF | 9 | 14.79 | 9.42 | 9.81 | 6.48 | 6.90 | 10.32 | 2.08 | 2.93 |
Bond Lengths | |||||||||
overall | 125 | 0.037 | 0.028 | 0.022 | 0.016 | 0.017 | 0.020 | 0.023 | 0.024 |
CHF | 104 | 0.030 | 0.026 | 0.020 | 0.014 | 0.015 | 0.018 | 0.019 | 0.021 |
CHNOF | 3 | 0.029 | 0.052 | 0.021 | 0.013 | 0.017 | 0.024 | 0.020 | 0.014 |
HNOF | 17 | 0.080 | 0.037 | 0.037 | 0.026 | 0.026 | 0.032 | 0.043 | 0.044 |
Bond Angles | |||||||||
overall | 69 | 3.00 | 3.16 | 2.75 | 2.76 | 2.55 | 1.97 | 2.23 | 1.78 |
CHF | 56 | 2.59 | 2.93 | 2.69 | 2.64 | 2.45 | 1.88 | 2.06 | 1.61 |
CHNOF | 3 | 2.89 | 3.76 | 3.41 | 3.76 | 2.61 | 1.30 | 2.44 | 1.75 |
HNOF | 9 | 5.56 | 4.59 | 3.05 | 3.50 | 3.37 | 2.43 | 2.91 | 2.68 |
Ionization Potentials | |||||||||
overall | 39 | 0.34 | 0.53 | 0.39 | 0.50 | 0.46 | 0.23 | 0.26 | 0.32 |
CHF | 29 | 0.33 | 0.47 | 0.32 | 0.36 | 0.40 | 0.20 | 0.25 | 0.29 |
HNOF | 9 | 0.38 | 0.70 | 0.57 | 1.00 | 0.68 | 0.30 | 0.29 | 0.42 |
Dipole Moments | |||||||||
overall | 39 | 0.38 | 0.31 | 0.29 | 0.33 | 0.29 | 0.27 | 0.31 | 0.25 |
CHF | 30 | 0.41 | 0.29 | 0.25 | 0.31 | 0.26 | 0.31 | 0.33 | 0.24 |
HNOF | 8 | 0.29 | 0.44 | 0.47 | 0.42 | 0.41 | 0.15 | 0.26 | 0.29 |