Donor (i) | ED (i) | Acceptor (j) | ED (j) | E(2) (Kcal/mol) | Ej-Ei (au) | F(i, j) (au) |
LP(1)N7 | 1.58316 | π*C3-N4 | 0.44158 | 59.80 | 0.26 | 0.112 |
LP(1)N7 | 1.58316 | π*C5-C6 | 0.24836 | 26.32 | 0.31 | 0.084 |
π*C3-N4 | 0.44158 | π*C5-C6 | 0.24836 | 25.16 | 0.05 | 0.052 |
LP(1)N12 | 1.55109 | π*N9-C13 | 0.44853 | 64.98 | 0.25 | 0.113 |
LP(1)N12 | 1.55109 | π*C10-C11 | 0.26411 | 29.64 | 0.29 | 0.087 |
π*N9-C13 | 0.02694 | π*C10-C11 | 0.26411 | 28.75 | 0.04 | 0.052 |
LP(3)O16 | 1.71185 | π*C17-O18 | 0.26430 | 64.40 | 0.28 | 0.121 |
LP(2)O18 | 1.88011 | π*O16-C17 | 0.06486 | 20.87 | 0.66 | 0.107 |
LP(3)O19 | 1.68120 | π*C20-O21 | 0.03846 | 79.76 | 0.25 | 0.128 |