Date: Thu Mar 11 09:02:29 2021
| Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6 |
PM6-DH2X |
PM6-DH+ |
RM1 |
| CH3F | Fluoromethane | 1.86 |
-0.06 |
-0.22 |
-0.21 |
-0.21 |
-0.21 |
-0.17 |
| C2HF | Fluoroacetylene | 0.70 |
-0.03 |
-0.18 |
-0.18 |
-0.18 |
-0.18 |
0.41 |
| C2H3F | Fluoroethylene | 1.43 |
0.06 |
-0.04 |
-0.04 |
-0.04 |
-0.04 |
0.05 |
| C2H5F | Fluoroethane | 1.96 |
-0.04 |
-0.15 |
-0.14 |
-0.14 |
-0.14 |
-0.20 |
| C6H5F | Fluorobenzene | 1.66 |
0.03 |
-0.03 |
-0.03 |
-0.03 |
-0.03 |
0.03 |
| CH2F2 | Difluoromethane | 1.96 |
0.23 |
0.05 |
0.05 |
0.05 |
0.05 |
0.18 |
| C2H4F2 | 1,1-Difluoroethane | 2.30 |
0.23 |
0.11 |
0.13 |
0.13 |
0.13 |
0.06 |
| CHF3 | Trifluoromethane | 1.65 |
0.52 |
0.31 |
0.31 |
0.31 |
0.31 |
0.64 |
| C2HF3 | Trifluoroethylene | 1.30 |
0.05 |
-0.10 |
-0.09 |
-0.09 |
-0.09 |
0.31 |
| C2H3F3 | 1,1,1-Trifluoroethane | 2.32 |
0.55 |
0.45 |
0.47 |
0.47 |
0.48 |
0.42 |