| Complex | B3LYP/6-311++G(3df,2p) | B3LYP-GD3/6-311++G(3df,2p) | ||
| AcceptorHB | E(2) | AcceptorHB | E(2) | |
| (II1) | LP(1) S19 → BD*(1) C14-H15 LP(2) F16 → BD*(1) C6-H9 | 2.89 0.67 | LP(1) S19 → BD*(1) C14-H15 LP(2) F16 → BD*(1) C6-H9 | 0.69 0.16 |
| (II2) | LP(2) S20 → BD*(1) H15-C16 LP(2) F17 → BD*(1) C4-H7 | 14.69 0.25 | LP(2) S20 → BD*(1) H15-C16 LP(2) F17 → BD*(1) C4-H7 | 19.20 0.75 |
| (II3) | LP(2) S21 → BD*(1) C16-H17 LP(2) F20 → BD*(1) C5-H7 | 13.81 0.63 | LP(2) S21 → BD*(1) C16-H17 LP(2) F20 → BD*(1) C5-H7 | 17.99 1.67 |