| Empirical | Chemical Name | Expt. | PM7 |
PM6 |
| CH2S | Thioformaldehyde | 24.30 | 9.61 | 13.29 |
| CH3S | Methanethio radical | 34.20 | -8.11 | -7.43 |
| CH4S | Thiomethanol | -5.40 | 0.21 | 2.04 |
| C2H3S | C2H3S | 53.00 | -8.70 | -8.52 |
| C2H4S | Thiirane | 19.70 | 3.94 | 5.36 |
| C2H6S | Dimethyl thioether | -8.90 | 1.54 | 3.68 |
| C2H6S | Thioethanol | -11.00 | 0.26 | 0.78 |
| C3H6S | Thietane | 4.40 | 1.41 | 0.35 |
| C3H8S | 1-Propanthiol | -16.20 | 0.42 | 0.93 |
| C3H8S | Isopropanthiol | -18.10 | 0.03 | -1.26 |
| C3H8S | Methylethylthioether | -14.20 | 1.35 | 2.34 |
| C4H4S | Thiophene | 27.60 | 2.04 | 3.00 |
| C4H6S | 2,3-Dihydrothiophene | 21.80 | -9.33 | -10.26 |
| C4H6S | 2,5-Dihydrothiophene | 20.90 | -7.62 | -9.64 |
| C4H8S | cis Dimethylthiirane | 2.70 | 4.91 | 3.87 |
| C4H8S | Tetrahydrothiophene | -8.10 | -2.16 | -4.15 |
| C4H8S | trans dimethylthiirane | 0.90 | 5.69 | 4.69 |
| C4H10S | Butanethiol | -21.10 | 0.29 | 0.87 |
| C4H10S | Diethyl thioether | -19.89 | 0.11 | 0.65 |
| C4H10S | Methylpropylthioether | -19.50 | 1.65 | 2.62 |
| C5H10S | Cyclopentanthiol | -11.40 | -4.93 | -7.49 |
| C5H10S | Thiacyclohexane | -15.12 | -0.79 | -2.71 |
| C6H6S | Thiophenol | 26.90 | -3.80 | -2.84 |
| C6H12S | Cyclohexanethiol | -22.96 | -0.68 | -3.40 |
| C6H14S | 2,3-Dimethyl-2-butanethiol | -35.34 | 2.09 | -1.45 |
| C6H14S | 2-Methyl-2-pentanethiol | -35.37 | 0.72 | -2.44 |
| C6H14S | Butyl ethyl sulfide | -30.30 | 1.92 | 1.78 |
| C6H14S | Methyl pentyl sulfide | -29.10 | 1.16 | 2.24 |
| C7H8S | Methyl phenyl sulfide | 23.25 | -2.10 | -0.39 |
| C7H8S | Toluenethiol | 23.60 | -3.33 | -2.71 |
| C7H14S | 3(tert-Butyl)-1-propene | -11.10 | -0.13 | -3.72 |
| C7H16S | 1-Heptanethiol | -35.73 | -0.30 | 0.51 |
| C8H10S | Benzyl methyl sulfide | 19.00 | -0.98 | 0.06 |
| C8H10S | Ethyl phenyl sulfide | 18.40 | -2.68 | -2.28 |
| C8H18S | Di-tert-butyl sulfide | -45.05 | -1.15 | -8.10 |
| C8H18S | Diisobutyl sulfide | -42.90 | 3.81 | 2.79 |
| C12H10S | Diphenyl sulfide | 55.30 | -1.10 | -1.28 |
| CH4S2 | CH3SSH | -0.90 | -1.42 | -1.15 |
| C2H6S2 | (CH3)2S=S | 4.00 | -1.18 | -1.30 |
| C2H6S2 | 1,2-Ethanedithiol | -2.30 | -0.28 | -1.49 |
| C2H6S2 | 2,3-Dithiabutane | -5.60 | -0.99 | 0.10 |
| C2H6S2 | CH3SCH2SH | 0.10 | -0.83 | 2.58 |
| C2H6S2 | Ethanedithiol-1,2 | -2.20 | -0.38 | -1.58 |
| C3H8S2 | Propane-1,3-dithiol | -7.00 | -0.54 | -1.61 |
| C4H10S2 | (C2H5S)2 | -17.80 | 0.04 | -1.42 |
| C4H10S2 | 1,4-Butanedithiol | -12.00 | -0.99 | -2.12 |
| C6H14S2 | 3,6-Dithiaoctane | -19.83 | 1.75 | -1.10 |
| C6H14S2 | Dipropyl disulfide | -28.04 | 0.34 | -1.04 |
| C6H14S2 | Ethyl tert-butyl disulfide | -32.80 | -0.08 | -4.66 |
| C7H16S2 | Isopropyl tert-butyl disulfide | -39.90 | -0.26 | -6.20 |
| C8H18S2 | Di-tert-butyl disulfide | -47.80 | 0.32 | -7.22 |
| C8H18S2 | Dibutyldisulfide | -37.85 | 0.03 | -1.23 |
| C12H10S2 | Diphenyl disulfide | 58.20 | -8.42 | -7.84 |
| C2H6S3 | 2,3,4-Trithiapentane | -3.00 | -3.50 | -2.26 |
| C3H2S3 | 1,3-Dithiol-2-thione | 60.50 | -10.18 | -2.09 |
| C3H4S3 | 1,3-Dithiolan-2-thione | 22.70 | 9.24 | 15.21 |
| C7H4S3 | 1,3-Benzodithiole-2-thione | 57.84 | 1.24 | 9.30 |
| C7H4S3 | 3H-1,2-Benzodithiole-3-thione | 60.00 | 0.90 | -0.91 |
| C7H8S3 | 4,5-Tetramethylene-1,3-dithiol-2-thione | 29.54 | 0.45 | 5.81 |