| R1-S-R2 Complex | Chalcogen interaction |
|
| E(2) (kJ·mol−1) | |
|
|
| B3LYP | B3LYP-D3 | BJ B3LYP-D3BJ | MP2 |
| (NC)2S-NH3 | LP(1) N2→BD*(1) S1-C7 | 20.29 | 21.46 | 23.01 | 25.82 |
| (NC)2S-O(CH3)2 | LP(1) O6→BD*(1) S1-C2 | 8.87 | 10.71 | 11.59 | 14.64 |
| (NC)2S-NCH | LP(1) N8→BD*(1) S1-C2 | 8.16 | 7.78 | 9.50 | 11.72 |
| R1-Se-R2 Complex | Chalcogen interaction |
|
| E(2) (kJ.mol−1) | |
|
|
| B3LYP | B3LYP-D3 | BJ B3LYP-D3BJ | MP2 |
| (NC)2Se-NH3 | LP(1) O6→BD*(1) S1-C2 | 38.58 | 40.84 | 42.76 | 49.12 |
| (NC)2Se-O(CH3)2 | LP(1) O6→BD*(1) S1-C2 | 16.28 | 19.29 | 20.75 | 25.36 |
| (NC)2Se-NCH | LP(1) N8→BD*(1) S1-C2 | 15.06 | 14.23 | 17.36 | 20.75 |