Date: Thu Mar 11 09:02:30 2021
| Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6 |
PM6-DH2X |
PM6-DH+ |
RM1 |
| CH3Br | Bromomethane | -9.10 |
1.64 |
8.30 |
3.45 |
3.44 |
3.44 |
0.74 |
| C2H3Br | Bromoethylene | 18.71 |
-1.82 |
0.01 |
-1.38 |
-1.50 |
-1.50 |
-0.52 |
| C2H5Br | Bromoethane | -15.20 |
1.22 |
8.90 |
2.17 |
2.01 |
2.01 |
-0.03 |
| C3H5Br | 3-Bromopropene | 10.90 |
0.18 |
3.15 |
0.31 |
-0.05 |
-0.05 |
-1.02 |
| C3H7Br | 1-Bromopropane | -20.50 |
1.44 |
10.64 |
2.30 |
1.90 |
1.90 |
0.17 |
| C3H7Br | 2-Bromopropane | -23.50 |
2.19 |
11.67 |
1.62 |
1.19 |
1.19 |
0.34 |
| C6H5Br | Bromobenzene | 25.20 |
0.99 |
-0.53 |
0.45 |
-0.67 |
-0.67 |
1.87 |
| C10H7Br | 1-Bromonaphthalene | 41.66 |
2.58 |
-1.13 |
0.99 |
-1.75 |
-1.75 |
1.07 |
| C10H7Br | 2-Bromonaphthalene | 41.97 |
1.28 |
-2.32 |
-0.22 |
-2.85 |
-2.85 |
0.00 |
| C12H25Br | 1-Bromo-dodecane | -64.50 |
-0.33 |
23.70 |
1.39 |
-1.25 |
-1.25 |
-0.76 |
| C16H33Br | 1-Bromo-hexadecane | -83.70 |
-1.54 |
29.10 |
0.58 |
-3.05 |
-3.05 |
-1.54 |
| CH2Br2 | Dibromomethane | -3.53 |
4.32 |
7.81 |
6.33 |
6.24 |
6.24 |
3.09 |
| C2H4Br2 | 1,1-Dibromoethane | -9.80 |
2.09 |
7.23 |
2.34 |
2.00 |
2.01 |
0.21 |
| C4H8Br2 | 1,4-Dibromobutane | -20.55 |
1.37 |
6.96 |
1.11 |
0.24 |
0.24 |
-1.78 |
| CHBr3 | Bromoform | 4.40 |
5.09 |
7.98 |
7.99 |
7.77 |
7.77 |
3.92 |
| C2H3Br3 | 1,1,1-Tribromoethane | -1.10 |
0.77 |
5.81 |
1.16 |
0.59 |
0.59 |
-0.97 |