| Compound | Exp. α |
PM7 α |
PM7 error | PM6 α |
PM6 Error | ||
| 1,1-Dibromoethane | 10.89 | 10.63 | 0.26 | 10.62 | 0.27 | ||
| 1,1-Dichloro-1,2,2,2-tetrafluoroethane | 8.95 | 8.56 | 0.39 | 9.23 | -0.28 | ||
| 1-Bromo-2-chloroethane | 9.46 | 9.48 | -0.02 | 9.42 | 0.05 | ||
| 2,2,2-Tribromoacetaldehyde | 14.17 | 14.05 | 0.12 | 14.11 | 0.07 | ||
| 2,2,2-Trichloroacetaldehyde | 10.5 | 10.61 | -0.11 | 10.61 | -0.11 | ||
| Acetaldehyde | 4.57 | 4.64 | -0.07 | 4.58 | -0.01 | ||
| Acetic acid | 5.13 | 5.25 | -0.12 | 5.25 | -0.12 | ||
| Acetic anhydride | 8.87 | 9.23 | -0.36 | 9.33 | -0.46 | ||
| Acetone | 6.33 | 6.48 | -0.15 | 6.39 | -0.06 | ||
| Acetonitrile | 4.4 | 4.66 | -0.26 | 4.44 | -0.04 | ||
| Acetophenone | 15 | 14.40 | 0.60 | 14.35 | 0.65 | ||
| Acetyl bromide | 7.94 | 7.93 | 0.01 | 8.08 | -0.14 | ||
| Acetyl chloride | 6.67 | 6.71 | -0.04 | 6.73 | -0.06 | ||
| Acetyl iodide | 10.37 | 10.20 | 0.17 | 10.48 | -0.11 | ||
| Acetylene | 3.33 | 3.52 | -0.19 | 3.32 | 0.01 | ||
| Aniline | 12.07 | 11.81 | 0.26 | 11.83 | 0.24 | ||
| Anisole | 12.98 | 13.06 | -0.08 | 13.13 | -0.15 | ||
| Benzaldehyde | 12.8 | 12.58 | 0.22 | 12.58 | 0.22 | ||
| Benzene | 10.33 | 10.35 | -0.02 | 10.17 | 0.16 | ||
| Bromochlorofluoromethane | 7.39 | 7.69 | -0.30 | 7.90 | -0.51 | ||
| Bromochloromethane | 7.58 | 7.53 | 0.05 | 7.43 | 0.15 | ||
| Bromodichloromethane | 9.59 | 9.63 | -0.04 | 9.64 | -0.05 | ||
| Bromoethane | 7.54 | 7.48 | 0.06 | 7.45 | 0.09 | ||
| Bromoform | 11.82 | 11.86 | -0.04 | 11.76 | 0.06 | ||
| Bromoiodomethane | 10.79 | 10.79 | 0.00 | 10.68 | 0.11 | ||
| Carbon tetrachloride | 10.48 | 10.64 | -0.16 | 10.66 | -0.18 | ||
| Chloroethane | 6.41 | 6.35 | 0.06 | 6.26 | 0.15 | ||
| Chloroform | 8.51 | 8.47 | 0.04 | 8.41 | 0.10 | ||
| Chloroiodomethane | 9.64 | 9.65 | -0.01 | 9.69 | -0.05 | ||
| Cyclohexanol (eq) | 11.56 | 11.90 | -0.34 | 11.73 | -0.17 | ||
| Dibromochloromethane | 10.71 | 10.76 | -0.05 | 10.76 | -0.05 | ||
| Dibromofluoromethane | 8.74 | 8.82 | -0.08 | 9.02 | -0.28 | ||
| Dibromomethane | 8.69 | 8.63 | 0.06 | 8.48 | 0.21 | ||
| Dichloromethane | 6.48 | 6.40 | 0.08 | 6.26 | 0.22 | ||
| Diethyl ketone | 9.59 | 10.14 | -0.55 | 10.06 | -0.47 | ||
| Diethyl thioether | 10.8 | 10.94 | -0.14 | 11.36 | -0.56 | ||
| Diethylamine | 9.66 | 9.35 | 0.31 | 9.35 | 0.31 | ||
| Diiodomethane | 12.91 | 12.99 | -0.08 | 12.78 | 0.13 | ||
| Dimethylamine | 5.65 | 5.66 | -0.01 | 5.70 | -0.05 | ||
| Disilane | 11.1 | 10.87 | 0.23 | 11.12 | -0.02 | ||
| Ethane | 4.47 | 4.47 | 0.00 | 4.48 | -0.01 | ||
| Ethanol | 5.11 | 5.06 | 0.05 | 5.06 | 0.05 | ||
| Ethylamine | 5.87 | 5.61 | 0.26 | 5.62 | 0.25 | ||
| Ethylene | 4.25 | 4.13 | 0.12 | 4.12 | 0.13 | ||
| Fluorodichloromethane | 6.61 | 6.54 | 0.07 | 6.67 | -0.06 | ||
| Fluoroethane | 4.43 | 4.51 | -0.09 | 4.70 | -0.27 | ||
| Fluoroiodomethane | 7.76 | 7.75 | 0.01 | 7.92 | -0.16 | ||
| Fluoromethane | 2.59 | 2.67 | -0.08 | 2.88 | -0.29 | ||
| Formamide | 4.2 | 4.02 | 0.18 | 4.08 | 0.12 | ||
| Formic acid | 3.4 | 3.40 | 0.00 | 3.44 | -0.04 | ||
| Isoquinoline | 16.43 | 16.34 | 0.10 | 16.35 | 0.08 | ||
| Methane | 2.6 | 2.64 | -0.04 | 2.67 | -0.07 | ||
| Methyl chloride | 4.53 | 4.45 | 0.09 | 4.34 | 0.19 | ||
| Phenylhydrazine | 12.91 | 13.08 | -0.17 | 13.19 | -0.28 | ||
| Phosphine | 4.84 | 4.69 | 0.15 | 4.91 | -0.07 | ||
| Phosphorus pentafluoride | 6.1 | 6.17 | -0.07 | 5.99 | 0.12 | ||
| Phosphorus trichloride | 12.8 | 11.15 | 1.65 | 11.38 | 1.42 | ||
| Propane | 6.29 | 6.30 | -0.01 | 6.28 | 0.01 | ||
| Pyridine | 9.54 | 9.59 | -0.06 | 9.38 | 0.16 | ||
| Quinoline | 15.7 | 16.36 | -0.66 | 16.41 | -0.71 | ||
| SO2Cl2 | 10.5 | 6.47 | 4.03 | ||||
| SiF4 | 5.45 | 5.64 | -0.19 | 5.50 | -0.05 | ||
| Silane | 5.44 | 5.71 | -0.27 | 5.29 | 0.15 | ||
| Styrene | 14.45 | 13.95 | 0.50 | 13.94 | 0.51 | ||
| Sulfur hexafluoride | 6.54 | 5.91 | 0.64 | ||||
| Sulfur trioxide | 4.84 | 3.22 | 1.62 | 4.75 | 0.09 | ||
| Thioethanol | 7.41 | 7.24 | 0.17 | 7.70 | -0.29 | ||
| Thiophene | 9.67 | 10.01 | -0.34 | 10.20 | -0.53 | ||
| Toluene | 12.31 | 12.27 | 0.04 | 12.13 | 0.18 | ||
| Trichloroacetic acid | 10.96 | 10.61 | 0.35 | 10.61 | 0.35 | ||
| Trichlorobromomethane | 11.61 | 11.85 | -0.24 | 11.99 | -0.38 | ||
| Trimethylamine | 7.77 | 7.54 | 0.23 | 7.59 | 0.18 | ||
| alpha-Bromoacetic acid | 8.1 | 8.23 | -0.13 | 8.15 | -0.05 | ||
| m-Cresol | 13.05 | 12.99 | 0.06 | 13.00 | 0.05 | ||
| n-Butane | 8.2 | 8.14 | 0.07 | 8.08 | 0.12 | ||
| n-Heptane | 13.61 | 13.63 | -0.02 | 13.54 | 0.07 | ||
| n-Hexane | 11.76 | 11.80 | -0.04 | 11.72 | 0.04 | ||
| Average Unsigned Error: | 0.185 | 0.250 | |||||