Date: Thu Mar 11 09:02:28 2021
| Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6 |
PM6-DH2X |
PM6-DH+ |
RM1 |
| CH2S | Thioformaldehyde | 24.30 |
9.61 |
14.80 |
13.29 |
13.29 |
13.29 |
3.01 |
| CH3S | Methanethio radical | 34.20 |
-8.11 |
-2.38 |
-7.43 |
-7.44 |
-7.44 |
-11.45 |
| CH4S | Thiomethanol | -5.40 |
0.21 |
7.06 |
2.04 |
2.01 |
2.01 |
-0.53 |
| C2H3S | C2H3S | 53.00 |
-8.70 |
-7.14 |
-8.52 |
-8.61 |
-8.61 |
-10.91 |
| C2H4S | Thiirane | 19.70 |
3.94 |
8.44 |
5.36 |
5.32 |
5.32 |
1.39 |
| C2H6S | Dimethyl thioether | -8.90 |
1.54 |
13.44 |
3.68 |
3.48 |
3.48 |
-6.36 |
| C2H6S | Thioethanol | -11.00 |
0.26 |
7.58 |
0.78 |
0.60 |
0.60 |
1.52 |
| C3H6S | Thietane | 4.40 |
1.41 |
5.28 |
0.35 |
0.14 |
0.14 |
-3.28 |
| C3H8S | 1-Propanthiol | -16.20 |
0.42 |
9.30 |
0.93 |
0.52 |
0.52 |
1.73 |
| C3H8S | Isopropanthiol | -18.10 |
0.03 |
8.84 |
-1.26 |
-1.71 |
-1.71 |
2.63 |
| C3H8S | Methylethylthioether | -14.20 |
1.35 |
13.88 |
2.34 |
1.97 |
1.97 |
-4.49 |
| C4H4S | Thiophene | 27.60 |
2.04 |
2.49 |
3.00 |
2.62 |
2.62 |
2.02 |
| C4H6S | 2,3-Dihydrothiophene | 21.80 |
-9.33 |
-7.41 |
-10.26 |
-10.76 |
-10.76 |
-12.10 |
| C4H6S | 2,5-Dihydrothiophene | 20.90 |
-7.62 |
-7.09 |
-9.65 |
-10.12 |
-10.12 |
-12.31 |
| C4H8S | cis Dimethylthiirane | 2.70 |
4.91 |
13.62 |
3.86 |
3.20 |
3.19 |
5.06 |
| C4H8S | Tetrahydrothiophene | -8.10 |
-2.16 |
2.19 |
-4.15 |
-4.75 |
-4.75 |
-7.99 |
| C4H8S | trans dimethylthiirane | 0.90 |
5.69 |
14.44 |
4.69 |
4.10 |
4.10 |
6.09 |
| C4H10S | Butanethiol | -21.10 |
0.29 |
10.79 |
0.87 |
0.21 |
0.21 |
1.64 |
| C4H10S | Diethyl thioether | -19.89 |
0.11 |
14.02 |
0.65 |
-0.14 |
-0.14 |
-3.12 |
| C4H10S | Methylpropylthioether | -19.50 |
1.65 |
15.69 |
2.62 |
2.00 |
2.00 |
-4.18 |
| C5H10S | Cyclopentanthiol | -11.40 |
-4.93 |
-1.34 |
-7.48 |
-8.61 |
-8.68 |
-4.67 |
| C5H10S | Thiacyclohexane | -15.12 |
-0.79 |
5.10 |
-2.71 |
-3.73 |
-3.73 |
-6.06 |
| C6H6S | Thiophenol | 26.90 |
-3.80 |
-3.78 |
-2.84 |
-3.96 |
-3.96 |
1.33 |
| C6H12S | Cyclohexanethiol | -22.96 |
-0.68 |
4.05 |
-3.39 |
-4.86 |
-4.86 |
-1.60 |
| C6H14S | 2,3-Dimethyl-2-butanethiol | -35.34 |
2.09 |
18.37 |
-1.45 |
-3.35 |
-3.35 |
4.63 |
| C6H14S | 2-Methyl-2-pentanethiol | -35.37 |
0.72 |
15.54 |
-2.45 |
-4.10 |
-4.10 |
4.30 |
| C6H14S | Butyl ethyl sulfide | -30.30 |
1.92 |
18.14 |
1.78 |
0.71 |
0.71 |
-1.80 |
| C6H14S | Methyl pentyl sulfide | -29.10 |
1.16 |
18.42 |
2.25 |
1.13 |
1.13 |
-4.57 |
| C7H8S | Methyl phenyl sulfide | 23.25 |
-2.10 |
3.36 |
-0.39 |
-1.82 |
-1.82 |
-3.51 |
| C7H8S | Toluenethiol | 23.60 |
-3.33 |
-2.46 |
-2.71 |
-4.32 |
-4.32 |
-0.97 |
| C7H14S | 3(tert-Butyl)-1-propene | -11.10 |
-0.13 |
13.50 |
-3.72 |
-5.60 |
-5.61 |
0.79 |
| C7H16S | 1-Heptanethiol | -35.73 |
-0.30 |
15.08 |
0.51 |
-0.89 |
-0.89 |
1.29 |
| C8H10S | Benzyl methyl sulfide | 19.00 |
-0.98 |
5.00 |
0.06 |
-1.80 |
-1.80 |
-5.71 |
| C8H10S | Ethyl phenyl sulfide | 18.40 |
-2.68 |
3.21 |
-2.28 |
-3.94 |
-3.94 |
-1.76 |
| C8H18S | Di-tert-butyl sulfide | -45.05 |
-1.15 |
21.27 |
-8.11 |
-11.02 |
-11.02 |
2.28 |
| C8H18S | Diisobutyl sulfide | -42.90 |
3.81 |
25.22 |
2.77 |
0.74 |
0.74 |
-0.56 |
| C12H10S | Diphenyl sulfide | 55.30 |
-1.10 |
-7.39 |
-1.28 |
-4.32 |
-4.32 |
-1.32 |
| CH4S2 | CH3SSH | -0.90 |
-1.42 |
3.63 |
-1.15 |
-1.36 |
-1.36 |
-1.43 |
| C2H6S2 | (CH3)2S=S | 4.00 |
-1.18 |
8.44 |
-1.30 |
-1.72 |
-1.72 |
0.66 |
| C2H6S2 | 1,2-Ethanedithiol | -2.30 |
-0.28 |
1.40 |
-1.49 |
-1.88 |
-1.88 |
1.39 |
| C2H6S2 | 2,3-Dithiabutane | -5.60 |
-0.99 |
9.59 |
0.10 |
-0.37 |
-0.37 |
-5.80 |
| C2H6S2 | CH3SCH2SH | 0.10 |
-0.83 |
8.70 |
2.58 |
2.13 |
2.13 |
-6.74 |
| C2H6S2 | Ethanedithiol-1,2 | -2.20 |
-0.38 |
1.31 |
-1.58 |
-1.98 |
-1.98 |
1.30 |
| C3H8S2 | Propane-1,3-dithiol | -7.00 |
-0.54 |
2.73 |
-1.61 |
-2.25 |
-2.25 |
1.32 |
| C4H10S2 | (C2H5S)2 | -17.80 |
0.04 |
11.54 |
-1.42 |
-2.30 |
-2.30 |
-0.78 |
| C4H10S2 | 1,4-Butanedithiol | -12.00 |
-0.99 |
3.77 |
-2.12 |
-3.00 |
-3.00 |
0.89 |
| C6H14S2 | 3,6-Dithiaoctane | -19.83 |
1.75 |
14.68 |
-1.10 |
-2.31 |
-2.31 |
-6.71 |
| C6H14S2 | Dipropyl disulfide | -28.04 |
0.34 |
14.96 |
-1.04 |
-2.46 |
-2.46 |
-0.39 |
| C6H14S2 | Ethyl tert-butyl disulfide | -32.80 |
-0.08 |
15.90 |
-4.68 |
-6.71 |
-6.71 |
2.26 |
| C7H16S2 | Isopropyl tert-butyl disulfide | -39.90 |
-0.26 |
17.41 |
-6.21 |
-8.80 |
-8.80 |
4.03 |
| C8H18S2 | Di-tert-butyl disulfide | -47.80 |
0.32 |
20.91 |
-7.22 |
-10.47 |
-10.47 |
5.82 |
| C8H18S2 | Dibutyldisulfide | -37.85 |
0.03 |
17.86 |
-1.23 |
-3.16 |
-3.16 |
-0.60 |
| C12H10S2 | Diphenyl disulfide | 58.20 |
-8.42 |
-11.97 |
-7.85 |
-11.95 |
-12.42 |
0.34 |
| C2H6S3 | 2,3,4-Trithiapentane | -3.00 |
-3.50 |
6.97 |
-2.26 |
-3.08 |
-3.08 |
-6.75 |
| C3H2S3 | 1,3-Dithiol-2-thione | 60.50 |
-10.18 |
-2.59 |
-2.09 |
-2.65 |
-2.64 |
-14.74 |
| C3H4S3 | 1,3-Dithiolan-2-thione | 22.70 |
9.24 |
17.92 |
15.20 |
14.55 |
14.55 |
0.86 |
| C7H4S3 | 1,3-Benzodithiole-2-thione | 57.84 |
1.24 |
7.60 |
9.30 |
7.35 |
7.34 |
0.00 |
| C7H4S3 | 3H-1,2-Benzodithiole-3-thione | 60.00 |
0.90 |
-2.74 |
-0.91 |
-3.05 |
-3.05 |
0.43 |
| C7H8S3 | 4,5-Tetramethylene-1,3-dithiol-2-thione | 29.54 |
0.45 |
10.64 |
5.81 |
3.70 |
3.70 |
-1.64 |