Date: Thu Mar 11 09:02:30 2021
| Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6 |
PM6-DH2X |
PM6-DH+ |
RM1 |
| CH3Br | Bromomethane | 1.82 |
-0.03 |
-0.23 |
-0.24 |
-0.24 |
-0.24 |
0.06 |
| C2HBr | Bromoacetylene | 0.00 |
0.47 |
0.12 |
0.12 |
0.12 |
0.12 |
0.24 |
| C2H3Br | Bromoethylene | 1.42 |
0.27 |
0.10 |
0.09 |
0.09 |
0.09 |
0.25 |
| C2H5Br | Bromoethane | 2.03 |
0.18 |
0.07 |
0.05 |
0.05 |
0.05 |
0.26 |
| C3H7Br | 1-Bromopropane | 2.18 |
0.11 |
-0.05 |
-0.04 |
-0.04 |
-0.04 |
0.14 |
| C6H5Br | Bromobenzene | 1.70 |
0.24 |
0.08 |
0.08 |
0.08 |
0.08 |
-0.09 |
| CH2Br2 | Dibromomethane | 1.43 |
0.23 |
-0.02 |
-0.02 |
-0.02 |
-0.02 |
0.19 |
| CHBr3 | Bromoform | 0.99 |
0.22 |
0.00 |
0.00 |
0.00 |
0.01 |
0.04 |