| Donneurs (i) | Accepteurs (j) | E(2) (kcal/mol) | Ej − Ei (ua) | Fij (ua) |
2SH_BTH | σ (C1 - N12) | σ* (C7 - S14) | 6.66 | 0.95 | 0.071 |
π (C5 - C6) | π* (C1 - C2) | 20.93 | 0.26 | 0.069 | |
LP (1) N12 | σ* (C7 - S13) | 16.44 | 0.52 | 0.083 | |
LP (2) S13 | π* (C7 - N12) | 25.97 | 0.24 | 0.071 | |
2NH2_BTH | σ (C1 - N12) | σ* (C7 - N14) | 6.81 | 1.17 | 0.080 |
π (C5 - C6) | π* (C1 - C2) | 21.56 | 0.27 | 0.070 | |
LP (1) N14 | σ* (C7 - N12) | 55.56 | 0.27 | 0.114 | |
LP (2) S13 | π* (C7 - N12) | 24.17 | 0.25 | 0.072 | |
2-OH_BTH | σ (C1 - N12) | σ* (C7 - O14) | 7.91 | 1.13 | 0.085 |
π (C5 - C6) | π* (C1 - C2) | 21.51 | 0.26 | 0.069 | |
LP (1) N12 | σ* (C7 - S13) | 17.02 | 0.54 | 0.086 | |
LP (2) O14 | π* (C7 - N12) | 38.35 | 0.33 | 0.106 | |
2SCH3_BTH | σ (C1 - N12) | σ* (C7 - S14) | 5.95 | 0.97 | 0.068 |
π (C5 - C6) | π* (C1 - C2) | 20.80 | 0.26 | 0.069 | |
LP (1) N12 | σ* (C7 - S13) | 16.29 | 0.52 | 0.083 | |
LP (2) S14 | π* (C7 - N12) | 27.10 | 0.23 | 0.074 |