Date: Thu Mar 11 08:54:50 2021
| Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6-D3H4X |
PM6 |
PM6-DH2X |
PM6-DH+ |
| CH4F2 | 01 Methane - F2 | -0.48 |
0.68 |
0.56 |
0.56 |
0.87 |
0.72 |
0.72 |
| CH4Cl2 | 02 Methane - Cl2 | -1.00 |
-0.72 |
-0.38 |
-0.38 |
0.02 |
-0.23 |
-0.23 |
| CH4Br2 | 03 Methane - Br2 | -1.27 |
0.50 |
-0.87 |
-0.87 |
-0.53 |
-0.77 |
-0.77 |
| CH4I2 | 04 Methane - I2 | -1.53 |
1.01 |
-0.59 |
-0.59 |
-0.29 |
-0.56 |
-0.56 |
| C2H7F | 05 Fluoromethane - methane | -0.58 |
0.14 |
-0.24 |
-0.24 |
0.48 |
0.06 |
0.06 |
| C2H7Cl | 06 Chloromethane - methane | -0.85 |
-0.40 |
-0.39 |
-0.39 |
0.50 |
-0.05 |
-0.05 |
| C2H5F3 | 07 Trifluoromethane - methane | -0.35 |
-0.17 |
-0.39 |
-0.39 |
0.36 |
-0.27 |
-0.27 |
| C2H5Cl3 | 08 Trichloromethane - methane | -1.08 |
-1.73 |
-0.70 |
-0.70 |
0.54 |
-0.49 |
-0.49 |
| C2H6F2 | 09 Fluoromethane dimer | -1.17 |
0.58 |
0.64 |
0.64 |
1.09 |
0.87 |
0.87 |
| C2H6Cl2 | 10 Chloromethane dimer | -1.12 |
-1.03 |
-0.33 |
-0.33 |
0.14 |
-0.17 |
-0.17 |
| C12H9F3 | 11 Trifluorobenzene - benzene | -4.89 |
-0.55 |
0.90 |
0.90 |
4.15 |
0.01 |
0.01 |
| C12H6F6 | 12 Hexafluorobenzene - benzene | -6.55 |
-0.13 |
1.58 |
1.58 |
5.11 |
0.42 |
0.42 |
| C2H5ClO | 13 Chloromethane - formaldehyde | -1.03 |
-0.33 |
0.25 |
0.30 |
0.53 |
0.25 |
0.19 |
| C2H5BrO | 14 Bromomethane - formaldehyde | -1.56 |
0.89 |
-0.58 |
0.03 |
-0.36 |
0.31 |
-0.66 |
| C2H5IO | 15 Iodomethane - formaldehyde | -2.56 |
4.86 |
-0.27 |
0.40 |
-0.08 |
0.62 |
-0.37 |
| C2H2ClOF3 | 16 Trifluorochloromethane - formaldehyde | -2.01 |
-0.32 |
-0.15 |
0.30 |
0.14 |
0.45 |
-0.18 |
| C2H2BrOF3 | 17 Trifluorobromomethane - formaldehyde | -2.77 |
0.75 |
-1.19 |
0.07 |
-0.94 |
0.59 |
-1.24 |
| C2H2IOF3 | 18 Trifluoroiodomethane - formaldehyde | -4.14 |
7.13 |
-1.78 |
-0.08 |
-1.57 |
0.41 |
-1.86 |
| C9H11ClO | 19 Chlorobenzenezene - acetone | -1.31 |
-0.67 |
-0.11 |
0.04 |
0.61 |
0.12 |
-0.10 |
| C9H11BrO | 20 Bromobenzenezene - acetone | -2.22 |
0.65 |
-1.19 |
-0.31 |
-0.50 |
0.09 |
-1.24 |
| C9H11IO | 21 Iodobenzenezene - acetone | -3.76 |
6.51 |
-0.77 |
0.37 |
-0.16 |
0.69 |
-0.91 |
| C9NH14Cl | 22 Chlorobenzenezene - trimethylamine | -2.35 |
-0.90 |
0.67 |
0.73 |
1.69 |
0.65 |
0.59 |
| C9NH14Br | 23 Bromobenzenezene - trimethylamine | -4.00 |
-0.24 |
-6.68 |
0.08 |
-5.57 |
0.22 |
-6.73 |
| C9NH14I | 24 Iodobenzenezene - trimethylamine | -6.72 |
6.26 |
0.00 |
0.98 |
1.06 |
0.66 |
0.00 |
| C7H9SBr | 25 Bromobenzenezene - methanethiol | -2.47 |
0.63 |
1.78 |
1.78 |
2.29 |
1.62 |
1.62 |
| C7H9SI | 26 Iodobenzenezene - methanethiol | -3.80 |
1.65 |
-0.60 |
0.70 |
-0.12 |
-0.76 |
-0.76 |
| C7H9Br | 27 Bromomethane - benzene | -1.96 |
-0.47 |
-0.67 |
-0.67 |
0.35 |
-1.10 |
-1.10 |
| C7H9I | 28 Iodomethane - benzene | -3.11 |
0.85 |
-0.39 |
-0.39 |
0.59 |
-1.01 |
-1.01 |
| C7H6BrF3 | 29 Trifluorobromomethane - benzene | -3.12 |
-0.08 |
-0.53 |
-0.53 |
0.44 |
-1.02 |
-1.02 |
| C7H6IF3 | 30 Trifluoroiodomethane - benzene | -4.48 |
1.64 |
-0.55 |
-0.55 |
0.36 |
-1.18 |
-1.18 |
| CH3O2F3 | 31 Trifluoromethanol - water | -9.60 |
0.26 |
1.01 |
1.01 |
3.41 |
1.92 |
0.21 |
| CH3Cl3O2 | 32 Trichloromethanol - water | -10.81 |
-0.59 |
1.09 |
1.10 |
3.73 |
2.04 |
0.22 |
| CH5OF | 33 HF - methanol | -9.74 |
7.03 |
6.03 |
6.03 |
6.16 |
5.95 |
5.95 |
| CH5ClO | 34 HCl - methanol | -6.44 |
0.79 |
0.36 |
0.50 |
0.72 |
0.55 |
0.34 |
| CH5BrO | 35 HBr - methanol | -5.60 |
1.18 |
-0.28 |
0.09 |
0.13 |
0.33 |
-0.30 |
| CH5IO | 36 HI - methanol | -4.11 |
-0.65 |
-1.07 |
-0.98 |
-0.59 |
-0.91 |
-1.08 |
| CNH6F | 37 HF - methylamine | -15.04 |
11.62 |
12.11 |
12.11 |
11.97 |
11.73 |
11.73 |
| CNH6Cl | 38 HCl - methylamine | -12.69 |
1.85 |
4.33 |
4.43 |
4.41 |
4.04 |
3.94 |
| C2H7OF | 39 methanol - fluoromethane | -3.54 |
5.55 |
4.29 |
4.29 |
4.75 |
4.42 |
4.42 |
| C2H7ClO | 40 methanol - chloromethane | -3.66 |
1.21 |
1.17 |
1.21 |
1.70 |
1.36 |
1.28 |