Date: Thu Mar 11 09:02:28 2021
| Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6 |
PM6-DH2X |
PM6-DH+ |
RM1 |
| CH2F | Fluoromethyl, cation | 200.30 |
1.51 |
1.77 |
1.05 |
1.05 |
1.05 |
-12.24 |
| CH3F | Fluoromethane | -56.80 |
7.42 |
7.81 |
3.24 |
3.23 |
3.23 |
3.91 |
| C2HF | Fluoroacetylene | 30.00 |
-6.48 |
-8.58 |
-8.55 |
-8.59 |
-8.59 |
-17.05 |
| C2H3F | Fluoroethylene | -32.50 |
0.23 |
0.62 |
-0.79 |
-0.85 |
-0.85 |
1.00 |
| C2H4F | CH3CHF, cation | 166.00 |
-0.52 |
2.93 |
-2.10 |
-2.20 |
-2.20 |
-5.57 |
| C2H5F | Fluoroethane | -62.90 |
3.64 |
7.59 |
0.96 |
0.87 |
0.87 |
3.70 |
| C3H7F | 2-Fluoropropane | -69.40 |
-0.34 |
8.10 |
-1.93 |
-2.23 |
-2.23 |
2.46 |
| C6H5F | Fluorobenzene | -27.76 |
3.16 |
2.57 |
3.44 |
2.61 |
2.61 |
4.66 |
| C6H11F | Fluorocyclohexane | -80.45 |
6.09 |
10.43 |
2.85 |
1.68 |
1.67 |
5.14 |
| C9H19F | 1-Fluorononane | -101.20 |
6.66 |
22.21 |
4.59 |
2.86 |
2.86 |
6.92 |
| CHF2 | Difluoromethyl, cation | 142.40 |
6.58 |
4.44 |
4.45 |
4.45 |
4.45 |
-10.23 |
| CH2F2 | Difluoromethane, cation | 185.20 |
-7.51 |
-3.21 |
-12.14 |
-12.15 |
-12.15 |
-17.12 |
| CH2F2 | Difluoromethane | -108.13 |
10.05 |
4.57 |
3.39 |
3.38 |
3.38 |
4.14 |
| C2H2F2 | gem-Difluoroethylene | -80.50 |
6.92 |
3.76 |
3.87 |
3.76 |
3.76 |
5.19 |
| C2H3F2 | CH3CF2, cation | 107.00 |
7.56 |
10.07 |
5.36 |
5.22 |
5.22 |
1.68 |
| C2H4F2 | 1,1-Difluoroethane | -118.80 |
5.54 |
6.60 |
1.75 |
1.62 |
1.62 |
5.63 |
| C6H4F2 | 1,2-Difluorobenzene | -67.65 |
-0.86 |
-1.62 |
-0.65 |
-1.60 |
-1.60 |
1.19 |
| C6H4F2 | 1,3-Difluorobenzene | -73.90 |
2.43 |
0.30 |
1.44 |
0.50 |
0.50 |
5.09 |
| C6H4F2 | 1,4-Difluorobenzene | -73.30 |
2.40 |
0.86 |
2.00 |
1.07 |
1.06 |
5.09 |
| CHF3 | Trifluoromethane, cation | 151.90 |
-1.92 |
-7.03 |
-7.01 |
-7.02 |
-7.02 |
-9.92 |
| CHF3 | Trifluoromethane | -166.30 |
9.16 |
3.62 |
3.63 |
3.62 |
3.62 |
1.20 |
| C2HF3 | Trifluoroethylene | -117.30 |
-4.65 |
-7.93 |
-7.71 |
-7.87 |
-7.87 |
-7.76 |
| C2H2F3 | CF3CH2, cation | 114.00 |
-0.43 |
-1.09 |
-1.70 |
-1.85 |
-1.85 |
-3.66 |
| C2H2F3 | CH2F.CF2, cation | 81.00 |
9.09 |
4.62 |
3.43 |
3.24 |
3.24 |
0.36 |
| C2H2F3 | CF3CH2. | -123.60 |
-10.00 |
-13.14 |
-14.08 |
-14.23 |
-14.23 |
-15.16 |
| C2H3F3 | 1,1,1-Trifluoroethane | -178.90 |
4.15 |
6.84 |
2.30 |
2.12 |
2.12 |
2.60 |
| C7H5F3 | (Trifluoromethyl)-benzene | -138.87 |
1.37 |
-1.91 |
-0.44 |
-1.89 |
-1.89 |
-2.51 |
| C7H5F3 | Trifluoromethylbenzene | -143.20 |
5.75 |
2.48 |
3.95 |
2.48 |
2.48 |
1.93 |
| C6H2F4 | 1,2,4,5-Tetrafluorobenzene | -154.60 |
-2.23 |
-4.53 |
-3.19 |
-4.38 |
-4.38 |
1.40 |
| C7H4F4 | 1-Fluoro-3-(trifluoro-methyl)benzene | -189.35 |
6.01 |
1.68 |
3.43 |
1.86 |
1.86 |
3.57 |
| C6HF5 | Pentafluorobenzene | -192.50 |
-4.41 |
-6.71 |
-5.43 |
-6.77 |
-6.77 |
-0.61 |
| C7H3F5 | 2,3,4,5,6-Pentafluorotoluene | -201.60 |
-4.03 |
-0.94 |
-4.38 |
-6.18 |
-6.18 |
-0.38 |