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| Halogen complex | Ref. | PM7 | PM7 error | |PM7 error| | PM6 | PM6 error | |PM6 error| | PM6-D2X | PM6-DH2X error | |PM6-DH2X error| | |||
| Chlorobenzene - benzene | -2.0 | -5.7 | -3.7 | 3.7 | -1.7 | 0.3 | 0.3 | -1.868 | 0.1 | 0.1 | |||
| Bromobenzene - benzene | -2.6 | -2.9 | -0.3 | 0.3 | -3.5 | -0.9 | 0.9 | -3.915 | -1.3 | 1.3 | |||
| Iodobenzene - benzene | -3.2 | -2.6 | 0.7 | 0.7 | -4.4 | -1.2 | 1.2 | -4.881 | -1.6 | 1.6 | |||
| Chlorobenzene - formaldehyde | -0.5 | -0.4 | 0.1 | 0.1 | -0.5 | 0.0 | 0.0 | -0.198 | 0.3 | 0.3 | |||
| Chlorobenzene - furan | -1.2 | -0.7 | 0.4 | 0.4 | -0.7 | 0.5 | 0.5 | -0.281 | 0.9 | 0.9 | |||
| Bromobenzene - formaldehyde | -1.1 | -0.4 | 0.7 | 0.7 | -1.5 | -0.3 | 0.3 | -0.544 | 0.6 | 0.6 | |||
| Bromobenzene - furan | -1.7 | -0.6 | 1.1 | 1.1 | -1.7 | 0.0 | 0.0 | -0.638 | 1.1 | 1.1 | |||
| Iodobenzene - formaldehyde | -1.7 | 0.1 | 1.9 | 1.9 | -0.8 | 0.9 | 0.9 | -1.312 | 0.4 | 0.4 | |||
| Iodobenzene - furan | -2.2 | -0.1 | 2.1 | 2.1 | -1.0 | 1.2 | 1.2 | -1.435 | 0.8 | 0.8 | |||
| Chlorobenzene - pyridine | -1.4 | -2.4 | -1.0 | 1.0 | -1.3 | 0.1 | 0.1 | -1.143 | 0.3 | 0.3 | |||
| Bromobenzene - pyridine | -2.8 | -4.2 | -1.4 | 1.4 | -17.2 | -14.4 | 14.4 | -2.373 | 0.4 | 0.4 | |||
| Iodobenzene - pyridine | -4.4 | -1.3 | 3.1 | 3.1 | -2.4 | 2.0 | 2.0 | -4.506 | -0.1 | 0.1 | |||
| Chlorobenzene - ammonia | -0.7 | -1.5 | -0.7 | 0.7 | -0.9 | -0.2 | 0.2 | -0.855 | -0.1 | 0.1 | |||
| Bromobenzene - ammonia | -1.8 | -3.8 | -2.0 | 2.0 | -19.1 | -17.2 | 17.2 | -2.144 | -0.3 | 0.3 | |||
| Iodobenzene - ammonia | -3.0 | -0.6 | 2.4 | 2.4 | -2.1 | 1.0 | 1.0 | -3.929 | -0.9 | 0.9 | |||
| Iodomethane - formaldehyde | -2.3 | -1.3 | 1.1 | 1.1 | -1.5 | 0.9 | 0.9 | -4.587 | -2.2 | 2.2 | |||
| Trifluoroiodomethane formaldehyde | -4.0 | -1.2 | 2.8 | 2.8 | -2.1 | 1.9 | 1.9 | -4.077 | -0.1 | 0.1 | |||
| Iodobenzene acetone | -3.4 | -0.4 | 3.0 | 3.0 | -0.6 | 2.7 | 2.7 |
-2.351 |
1.0 | 1.0 | |||
| Iodobenzene trimethylamine | -5.7 | -1.7 | 4.0 | 4.0 | -4.0 | 1.7 | 1.7 | -6.173 | -0.4 | 0.4 | |||
| Bromobenzene acetone | -2.4 | -2.0 | 0.4 | 0.4 | -4.2 | -1.8 | 1.8 | -2.635 | -0.2 | 0.2 | |||
| Averages: | 1.63 | 2.46 | 0.67 |