Individual Errors in Calculated Polarizability, using POLAR or STATIC3) (Back)

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