| Empirical | Chemical Name | Expt. |
PM7 |
PM6 |
RM1 |
PM3 |
AM1 |
MNDOD |
MNDO |
| C2H2SO | Ethyne sulfenic acid | 24.40 |
-0.57 |
-0.02 |
-15.01 |
-20.63 |
-19.05 |
-1.33 |
-8.37 |
| C2H4SO | Thiolacetic acid | -43.50 |
-2.64 |
-4.71 |
5.48 |
4.60 |
4.28 |
6.91 |
2.17 |
| C2H6SO | Dimethyl sulfoxide | -36.09 |
-1.49 |
3.34 |
-5.24 |
-2.73 |
-3.31 |
2.47 |
40.01 |
| C4H8SO | S-Ethylthioacetate | -54.50 |
0.13 |
-2.83 |
3.52 |
7.99 |
4.69 |
8.41 |
-2.44 |
| C4H10SO | Diethyl sulfoxide | -49.10 |
1.95 |
6.11 |
3.12 |
3.47 |
-2.48 |
5.35 |
41.37 |
| C6H6SO | Benzenesulfenic acid | -8.10 |
-0.67 |
-1.93 |
-4.07 |
-7.65 |
-9.26 |
3.42 |
-4.59 |
| C6H14SO | Dipropyl sulfoxide | -60.90 |
5.00 |
8.65 |
6.25 |
5.26 |
-3.85 |
8.51 |
43.73 |
| C12H8SO | Phenoxathiin | 30.07 |
-11.94 |
-11.26 |
-7.41 |
1.12 |
1.71 |
-7.99 |
-19.28 |
| C12H10SO | Diphenyl sulfoxide | 25.60 |
-2.04 |
4.48 |
0.45 |
6.16 |
-3.36 |
-1.45 |
40.43 |
| C13H8SO | Thioxanthone | 22.50 |
-4.06 |
-3.48 |
-2.68 |
5.35 |
1.85 |
2.65 |
-6.43 |
| C8N2H20SO | Bis-diethylamine sulfoxide | -66.20 |
6.01 |
11.40 |
3.16 |
-3.74 |
8.07 |
33.99 |
66.45 |
| C2H6SO2 | Dimethyl sulfone | -89.10 |
-2.65 |
-5.06 |
-6.50 |
12.72 |
18.74 |
3.36 |
142.74 |
| C3H8SO2 | Methylethyl sulfone | -97.60 |
2.36 |
0.41 |
1.23 |
18.94 |
21.75 |
6.14 |
144.62 |
| C4H6SO2 | 2,5-Dihydrothiophene sulfone | -61.10 |
-7.13 |
-11.22 |
-3.82 |
11.24 |
14.04 |
-6.00 |
131.51 |
| C4H6SO2 | Divinyl sulfone | -36.00 |
-7.18 |
-6.21 |
-13.60 |
10.69 |
10.59 |
-15.27 |
137.35 |
| C4H10SO2 | Diethyl sulfone | -102.50 |
3.78 |
2.33 |
5.38 |
21.57 |
21.17 |
5.39 |
143.00 |
| C4H10SO2 | Methyl-i-propyl sulfone | -103.60 |
3.04 |
1.25 |
3.95 |
21.95 |
23.92 |
11.75 |
148.82 |
| C5H12SO2 | Methyl n-butyl sulfone | -109.87 |
4.48 |
2.59 |
3.62 |
20.45 |
20.35 |
9.47 |
147.43 |
| C5H12SO2 | Methyl-t-butyl sulfone | -113.10 |
6.41 |
4.22 |
8.29 |
28.29 |
31.29 |
25.46 |
160.74 |
| C6H14SO2 | Di-n-propyl sulfone | -111.92 |
3.33 |
1.47 |
5.03 |
20.17 |
16.93 |
6.29 |
142.99 |
| C6H14SO2 | Ethyl-t-butyl sulfone | -117.44 |
7.02 |
5.36 |
12.07 |
29.66 |
30.26 |
24.67 |
159.07 |
| C7H16SO2 | Diethoxy ethylthiomethane | -104.40 |
1.90 |
-5.72 |
5.65 |
10.70 |
-3.94 |
8.27 |
-6.23 |
| C8H10SO2 | Benzyl methyl sulfone | -65.00 |
1.32 |
-0.58 |
1.31 |
20.27 |
22.84 |
7.79 |
144.39 |
| C8H10SO2 | p-Tolyl methyl sulfone | -65.27 |
-4.30 |
-6.01 |
-8.79 |
14.25 |
17.17 |
-1.36 |
144.24 |
| C8H18SO2 | Di-i-butyl sulfone | -128.00 |
10.54 |
9.33 |
19.14 |
31.04 |
28.25 |
26.40 |
159.69 |
| C8H18SO2 | Di-n-butyl sulfone | -122.20 |
3.14 |
1.82 |
5.32 |
19.74 |
13.53 |
7.24 |
143.82 |
| C8H18SO2 | Di-tert-butyl sulfone | -130.60 |
10.66 |
8.58 |
21.18 |
38.12 |
41.65 |
49.26 |
178.88 |
| C8H18SO2 | Diisobutyl sulfone | -128.02 |
8.08 |
3.91 |
10.08 |
27.60 |
24.40 |
24.98 |
160.15 |
| C10H12SO2 | (E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene | -49.90 |
-6.50 |
-7.48 |
-11.35 |
13.61 |
13.49 |
-9.64 |
142.34 |
| C10H12SO2 | 1-Methyl-4-(1-methyl-ethenylsulfonyl) benzene | -47.00 |
-8.22 |
-7.24 |
-10.11 |
14.68 |
15.34 |
-8.53 |
142.79 |
| C11H14SO2 | 2-Butenyl p-tolyl sulfone | -57.50 |
-3.26 |
-4.21 |
-2.37 |
18.60 |
18.15 |
-1.41 |
142.48 |
| C11H14SO2 | 2-Methyl-2-propenyl p-tolyl sulfone | -57.70 |
-3.42 |
-5.72 |
-2.34 |
20.56 |
21.33 |
3.55 |
146.74 |
| C11H14SO2 | 3-Butenyl p-tolyl sulfone | -54.00 |
-1.51 |
-2.83 |
-1.64 |
20.41 |
18.36 |
1.28 |
145.75 |
| C12H10SO2 | Diphenyl sulfone | -28.38 |
2.01 |
2.97 |
-2.76 |
22.40 |
19.32 |
-4.60 |
147.55 |
| C3NH7SO2 | Cysteine | -86.10 |
-3.06 |
-5.00 |
-6.43 |
-2.62 |
-9.20 |
0.68 |
-4.39 |
| C5NH11SO2 | Methionine | -98.83 |
0.86 |
-0.18 |
-10.27 |
-2.25 |
-10.25 |
2.97 |
-6.45 |
| C2H6SO3 | Dimethyl sulfite | -115.50 |
-4.22 |
-8.87 |
-1.74 |
-14.14 |
-23.89 |
3.19 |
50.29 |
| C3H8SO3 | (CH3O)(C2H5O)SO | -125.20 |
-2.97 |
-7.39 |
1.16 |
-9.54 |
-20.22 |
7.76 |
55.17 |
| C4H10SO3 | Diethyl sulfite | -131.90 |
-4.44 |
-7.98 |
1.51 |
-8.20 |
-19.58 |
9.24 |
56.57 |
| C6H14SO3 | Dipropyl sulfite | -140.50 |
-6.63 |
-9.22 |
0.07 |
-10.03 |
-24.63 |
8.48 |
55.60 |
| C8H18SO3 | Di-n-butyl sulfite | -149.40 |
-6.01 |
-8.21 |
0.04 |
-10.44 |
-28.23 |
7.74 |
54.78 |
| C2H6SO4 | Dimethyl sulfate | -164.20 |
0.95 |
-1.09 |
-3.19 |
-7.92 |
-10.57 |
-10.44 |
158.65 |
| C3H9SO4 | (CH3O)3SO | -164.10 |
14.79 |
1.86 |
3.28 |
4.06 |
-12.42 |
11.96 |
123.00 |
| C4H10SO4 | Diethyl sulfate | -180.70 |
1.22 |
-0.67 |
0.26 |
-0.51 |
-5.02 |
-2.89 |
166.74 |
| C6H14SO4 | Dipropyl sulfate | -189.30 |
0.06 |
-1.61 |
-1.21 |
-1.83 |
-10.25 |
-4.17 |
163.92 |
| C8H18SO4 | Di-n-butyl sulfate | -198.10 |
-2.72 |
-2.40 |
-2.75 |
-7.45 |
-15.66 |
-4.80 |
162.79 |
| C3H4S2O | 1,3-Dithiolan-2-one | -30.10 |
0.23 |
-4.33 |
0.68 |
8.50 |
2.03 |
4.70 |
-14.44 |
| C6N2H12S2O3 | CYS-CYS | -122.30 |
-10.25 |
-13.60 |
-11.19 |
0.78 |
-4.87 |
14.28 |
4.07 |
| C12H10S2O4 | Diphenyl disulfone | -115.04 |
35.62 |
43.55 |
110.55 |
89.40 |
105.21 |
74.29 |
289.09 |