Non-covalent Halogen Bond Energies  (kcal/mol)

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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
Halogen Bonds