Skip to main content
. 2016 Jan 15;12(3):1082–1096. doi: 10.1021/acs.jctc.5b01046

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