Date: Thu Mar 11 09:02:28 2021
Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6 |
PM6-DH2X |
PM6-DH+ |
RM1 |
CH2S | Thioformaldehyde | 9.34 |
-0.57 |
-0.45 |
-0.45 |
-0.45 |
-0.45 |
-0.32 |
CH4S | Thiomethanol | 9.44 |
-0.58 |
-0.52 |
-0.52 |
-0.52 |
-0.52 |
-0.15 |
C2H2S | Thioketene, H2CCS | 8.89 |
-0.11 |
0.04 |
0.05 |
0.05 |
0.05 |
-0.22 |
C2H4S | Thiirane | 8.87 |
0.06 |
0.16 |
0.15 |
0.15 |
0.15 |
0.37 |
C2H6S | Dimethyl thioether | 8.65 |
-0.23 |
-0.18 |
-0.19 |
-0.19 |
-0.19 |
0.21 |
C2H6S | Thioethanol | 9.21 |
-0.37 |
-0.30 |
-0.31 |
-0.31 |
-0.31 |
0.05 |
C3H6S | Thietane | 8.65 |
-0.06 |
0.03 |
0.02 |
0.02 |
0.02 |
0.27 |
C3H8S | 1-Propanthiol | 9.19 |
-0.34 |
-0.27 |
-0.27 |
-0.27 |
-0.27 |
0.08 |
C3H8S | Isopropanthiol | 9.14 |
-0.32 |
-0.24 |
-0.24 |
-0.24 |
-0.24 |
0.13 |
C4H4S | Thiophene | 8.95 |
0.09 |
0.09 |
0.10 |
0.10 |
0.10 |
0.17 |
C4H8S | Tetrahydrothiophene | 8.60 |
-0.21 |
-0.13 |
-0.14 |
-0.14 |
-0.14 |
0.18 |
C4H10S | Butanethiol | 9.15 |
-0.31 |
-0.23 |
-0.24 |
-0.24 |
-0.24 |
0.12 |
C6H6S | Thiophenol | 8.47 |
0.21 |
0.24 |
0.24 |
0.24 |
0.24 |
0.24 |
C2H6S2 | 2,3-Dithiabutane | 8.71 |
0.08 |
0.17 |
0.17 |
0.17 |
0.16 |
0.71 |
C2H6S2 | Ethanedithiol-1,2 | 9.30 |
-0.27 |
-0.17 |
-0.17 |
-0.17 |
-0.17 |
0.14 |
C3H4S3 | 1,3-Dithiolan-2-thione | 8.40 |
0.34 |
0.45 |
0.45 |
0.45 |
0.45 |
0.50 |