| Configurations | Bond | ρ |
 2ρ |
G | V | H |
|---|---|---|---|---|---|---|
| C25H9-HgBr | Hg-Br | 0.0811 | 0.1492 | 0.0595 | -0.0818 | -0.0222 |
| Hg-C1 | 0.0282 | 0.8266 | 0.0206 | -0.0210 | -0.0004 | |
| Hg-C2 | 0.1161 | 0.1590 | 0.0862 | -0.1326 | -0.0464 | |
| C25H9-HgBr2 | Hg-Br | 0.0812 | 0.1486 | 0.0595 | -0.0819 | -0.0224 |
| Hg-C1 | 0.1138 | 0.1706 | 0.0870 | -0.1313 | -0.0443 | |
| Hg-C2 | 0.0311 | 0.0893 | 0.0229 | -0.0235 | -0.0006 | |
| Br-C | 0.1676 | -0.1903 | 0.0578 | -0.1632 | -0.1054 |