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% |