Table 5. Topological Parameters Computed for Investigated Compounds at BCPs.
| compound | interaction | ρ (r) | ∇2ρ (r) | G (r) | V (r) | H (r) | BE (kJ/mol) |
|---|---|---|---|---|---|---|---|
| NBD-S1 | 1 | 0.010 | 0.036 | 0.0075 | –0,0058 | 0.0016 | –7.613 |
| 2 | 0.012 | 0.050 | 0.0110 | –0.0095 | 0.0015 | –12.471 | |
| NBD-S2 | 1 | 0.012 | 0.050 | 0.0110 | –0.0095 | 0.0015 | –12.471 |
| NBD-S3 | 1 | 0.010 | 0.038 | 0.0077 | –0.0059 | 0.0018 | –7.745 |
| 2 | 0.012 | 0.050 | 0.0110 | –0.0096 | 0.0014 | –12.602 | |
| NBD-S4 | 1 | 0.0079 | 0.031 | 0.00603 | –0.0041 | 0.0019 | –5.382 |
| 2 | 0.0083 | 0.030 | 0.0065 | –0.0053 | 0.0012 | –6.957 | |
| 3 | 0.010 | 0.038 | 0.0078 | –0.0059 | 0.0018 | –7.745 | |
| 4 | 0.012 | 0.049 | 0.0110 | –0.0096 | 0.0014 | –12.602 |