Complex E(AB) E(BC) E(ABC) E(A-C)far ∆∆E(AB) ∆∆E(BC) Ecoop Ecoop/∆E(ABC)
F2…CN-Ph-CN…PO2F -1.27 -23.20 -24.24 0.00 0.16 0.24 0.23 -0.95%
Cl2…CN-Ph-CN…PO2F -3.30 -23.20 -25.84 0.01 0.48 0.67 0.65 -2.52%
Br2…CN-Ph-CN…PO2F -4.34 -23.20 -26.62 0.01 0.67 0.90 0.91 -3.42%
FCl…CN-Ph-CN…PO2F -6.77 -23.20 -28.49 0.03 1.08 1.36 1.45 -5.09%
FBr…CN-Ph-CN…PO2F -9.96 -23.20 -31.11 0.04 1.51 1.91 2.01 -6.46%
BrCl…CN-Ph-CN…PO2F -2.51 -23.20 -25.28 0.00 0.32 0.44 0.43 -1.70%
ClBr…CN-Ph-CN…PO2F -5.48 -23.20 -27.48 0.02 0.88 1.16 1.18 -4.29%
FCN…CN-Ph-CN…PO2F -1.28 -23.20 -23.98 0.03 0.37 0.49 0.47 -1.96%
ClCN…CN-Ph-CN…PO2F -3.63 -23.20 -25.83 0.04 0.73 1.00 0.96 -3.72%
BrCN…CN-Ph-CN…PO2F -4.87 -23.20 -26.79 0.05 0.92 1.28 1.23 -4.59%
BH3…CN-Ph-CN…PO2F -35.85 -23.20 -57.00 0.03 1.64 1.86 2.02 -3.54%
BF3…CN-Ph-CN…PO2F -19.41 -23.20 -29.14 0.02 13.13 1.24 13.45 -46.16%
NH3…Br-Ph-CN…PO2F -2.57 -25.82 -30.01 -0.05 -1.18 -1.75 -1.57 5.23%
NH2CH3…Br-Ph-CN…PO2F -3.34 -25.82 -30.86 -0.05 -1.24 -1.83 -1.65 5.35%
HNCH2…Br-Ph-CN…PO2F -2.92 -25.82 -30.12 -0.06 -1.18 -1.54 -1.32 4.38%
HCN…Br-Ph-CN…PO2F -1.8 -25.82 -29.09 -0.06 -1.08 -1.49 -1.41 4.85%