Table 5.
Interaction Type | εAB (kcal/mol)a | ε’AB (kcal/mol)b | Interaction Type | εAB (kcal/mol) | ε’AB (kcal/mol) |
---|---|---|---|---|---|
VDW C3_C3 | 0.11842 | 0.1094 | VDW C2_O2 | 0.09914 | 0.134 |
VDW C3_C2 | 0.091029 | 0.097 | VDW C2_Npl3 | 0.24021 | 0.121 |
VDW C3_N3 | 0.24569 | 0.1364 | VDW Car_Car | 0.06596 | 0.086 |
VDW C3_N4 | 0.41112 | - | VDW Car_O2 | 0.076465 | 0.134 |
VDW C_S | 0.27081 | 0.1654 | VDW Car_N3 | 0.25577 | 0.121 |
VDW C2_C2 | 0.1197 | 0.086 | VDW Car_N2 | 0.13977 | 0.121 |
VDW C2_O3 | 0.16581 | 0.134 | VDW O_N | 0.16579 | 0.1889 |
εAB is derived in this work
ε’AB is derived by W. D. Cornell et al.32