Donor (i) | ED(i) | Acceptor (j) | ED(j) | E(2)Kcal/mol | E(j)-E(i) a.u | F(ij) a.u |
LP(1)N4 | 1.580 | π*C3-N7 | 0.420 | 59.810 | 0.270 | 0.112 |
LP(1)N4 | 1.580 | π*C5-C6 | 0.016 | 28.200 | 0.300 | 0.086 |
π*C3-N7 | 0.420 | π*C5-C6 | 0.016 | 33.130 | 0.030 | 0.052 |
LP(1)N7 | 1.847 | LP*(6)Zn9 | 0.283 | 33.070 | 0.570 | 0.127 |
LP(1)N10 | 1.847 | LP*(6)Zn9 | 0.283 | 33.130 | 0.570 | 0.127 |
LP(1) N13 | 1.580 | π*N10-C14 | 0.027 | 59.880 | 0.270 | 0.112 |
LP(1)N13 | 1.580 | π*C11-C 12 | 0.259 | 28.220 | 0.300 | 0.086 |
π*N10-C14 | 0.419 | π*C11-C12 | 0.259 | 33.281 | 0.030 | 0.052 |
LP(2)O18 | 1.856 | LP*(6)Zn9 | 0.028 | 30.750 | 0.700 | 0.136 |
LP(2)O18 | 1.856 | LP*(7)Zn9 | 0.133 | 22.860 | 0.700 | 0.113 |
LP(3)O18 | 1.708 | π*C19-O20 | 0.278 | 22.860 | 0.260 | 0.124 |
LP(2) O20 | 1.886 | π*O18-C19 | 0.064 | 72.970 | 0.260 | 0.124 |
LP(2)O20 | 1.886 | π*O18-C19 | 0.064 | 21.510 | 0.660 | 0.108 |
LP(2) O23 | 1.856 | LP*(6)Zn9 | 0.283 | 30.460 | 0.700 | 0.135 |
LP(2)O23 | 1.856 | LP*(7)Zn9 | 0.132 | 23.120 | 0.700 | 0.114 |
LP(2)O22 | 1.885 | π*C21-O23 | 0.064 | 21.540 | 0.660 | 0.108 |
LP(3)O23 | 1.709 | π*C21-O22 | 0.276 | 71.700 | 0.260 | 0.123 |