| Complex | B3LYP/6-311++G(3df,2p) | B3LYP-GD3/6-311++G(3df,2p) | ||
| Acceptor HB | E(2) | Acceptor HB | E(2) | |
| (I1) | LP(2) Se14 → BD*(1) C15-H16 LP(2) F17 → BD*(1) C6-H9 | 4.10 0.50 | LP(2) Se14 → BD*(1) C15-H16 LP(2) F17 → BD*(1) C6-H9 | 2.85 0.79 |
| (I2) | LP(2) Se15 → BD*(1) H16-C17 LP(2) F18 → BD*(1) C4-H7 | 16.19 0.21 | LP(2) Se15 → BD*(1) H16-C17 LP(2) F20 → BD*(1) C4-H6 | 21.13 0.79 |
| (I3) | LP(2) Se16 → BD*(1) C17-H18 LP(2) F21 → BD*(1) C5-H7 | 15.02 0.71 | LP(2) Se16 → BD*(1) C17-H18 LP(2) F21 → BD*(1) C5-H7 | 19.25 1.67 |