| Donneurs (i) | Accepteurs (j) | E(2) (kcal/mol) | Ej − Ei (ua) | Fij (ua) |
2SH_BTH | σ (C1 - N12) | σ* (C7 - S14) | 6.60 | 0.95 | 0.071 |
π (C5 - C6) | π* (C1 - C2) | 21.13 | 0.26 | 0.069 | |
LP (1) N12 | σ* (C7 - S13) | 15.97 | 0.53 | 0.083 | |
LP (2) S13 | π* (C7 - N12) | 26.61 | 0.23 | 0.072 | |
2NH2_BTH | σ (C1 - N12) | σ* (C7 - N14) | 6.80 | 1.22 | 0.082 |
π (C 5 - C6) | π* (C1 - C2) | 21.50 | 0.26 | 0.070 | |
LP (1) N14 | σ* (C7 - N12) | 41.22 | 0.29 | 0.102 | |
LP (2) S13 | π* (C7 - N12) | 25.47 | 0.25 | 0.073 | |
2-OH_BTH | σ (C1 - N12) | σ* (C7 - O14) | 7.89 | 1.13 | 0.085 |
π (C5 - C6) | π* (C1 - C2) | 21.71 | 0.26 | 0.070 | |
LP (1) N12 | σ* (C7 - S13) | 16.63 | 0.54 | 0.086 | |
LP (2) O14 | π* (C7 - N12) | 39.21 | 0.33 | 0.107 | |
2SCH3_BTH | σ (C1 - N12) | σ* (C7 - S14) | 5.92 | 0.97 | 0.068 |
π (C5 - C6) | π* (C1 - C2) | 21.03 | 0.26 | 0.069 | |
LP (1) N12 | σ* (C7 - S13) | 15.91 | 0.52 | 0.082 | |
LP (2) S14 | π* (C7 - N12) | 27.52 | 0.23 | 0.075 |