Complex
r(X…N)a / Å Δr(X…N)b / Å r(N…P) / Å Δr(N…P) b / Å Δr(X…N) /Δr(N…P) c ΔEbin c / kcal·mol-1 ΔEint c / kcal·mol-1 Edef c / kcal·mol-1
F2…CN-Ph-CN…PO2F 2.637 0.047 1.956 0.002 19.996 -17.60 -24.24 6.64
Cl2…CN-Ph-CN…PO2F 2.791 0.049 1.960 0.006 7.690 -19.20 -25.84 6.64
Br2…CN-Ph-CN…PO2F 2.838 0.056 1.963 0.009 6.232 -20.07 -26.62 6.55
FCl…CN-Ph-CN…PO2F 2.522 0.046 1.968 0.015 3.109 -21.60 -28.49 6.89
FBr…CN-Ph-CN…PO2F 2.475 0.037 1.974 0.020 1.874 -24.14 -31.11 6.97
BrCl…CN-Ph-CN…PO2F 2.897 0.051 1.958 0.004 12.543 -18.64 -25.28 6.64
ClBr…CN-Ph-CN…PO2F 2.743 0.052 1.966 0.012 4.382 -20.86 -27.48 6.62
FCN…CN-Ph-CN…PO2F 3.071 0.028 1.958 0.005 6.239 -17.49 -23.98 6.49
ClCN…CN-Ph-CN…PO2F 3.005 0.034 1.964 0.010 3.405 -19.47 -25.83 6.36
BrCN…CN-Ph-CN…PO2F 2.973 0.039 1.967 0.013 2.984 -20.48 -26.79 6.31
BH3…CN-Ph-CN…PO2F 1.537 -0.006 1.969 0.015 -0.414 -36.19 -57.00 20.81
BF3…CN-Ph-CN…PO2F 2.405 0.581 1.967 0.013 45.637 -21.44 -29.14 7.70
NH3…Br-Ph-CN…PO2F 2.965 -0.063 1.915 -0.014 4.451 -22.10 -30.01 7.91
NH2CH3…Br-Ph-CN…PO2F 2.897 -0.065 1.915 -0.015 4.372 -22.87 -30.86 7.99
HNCH2…Br-Ph-CN…PO2F 2.956 -0.068 1.914 -0.015 4.434 -22.08 -30.12 8.04
HCN…Br-Ph-CN…PO2F 3.129 -0.074 1.918 -0.012 6.314 -21.28 -29.09 7.81