Interaction energy in different conformations and structural parameters of the molecules (unit: kcal mol−1).
| Complex | Interaction energy (Eabs) | CO2 | CHCl3 | |||
|---|---|---|---|---|---|---|
| Bond angle (°) | Bond length (Å) | |||||
| CO2 | 180 | 1.163 | ||||
| C–H | 1.086 | |||||
| Cage30136 | ||||||
| COM-a | −9.2 | 179.711 | 1.161 | 1.167 | 1.085 | |
| COM-b | −15.9 | 179.817 | 1.161 | 1.166 | 1.092 | |
| COM-c | −12.6 | 179.736 | 1.161 | 1.167 | 1.085 | |
| COM-d | −18.2 | 179.782 | 1.164 | 1.162 | 1.086 | |
| COM-e | −19.0 | 178.569 | 1.165 | 1.162 | 1.089 | |
| COM-f | −19.4 | 178.848 | 1.165 | 1.162 | 1.085 | |
| Cage36130 | ||||||
| ABS-a | −9.7 | 179.872 | 1.166 | 1.162 | 1.085 | |
| ABS-b | −16.0 | 178.621 | 1.164 | 1.163 | 1.086 | |
| ABS-c | −12.7 | 179.798 | 1.164 | 1.163 | 1.087 | |
| ABS-d | −17.0 | 179.833 | 1.163 | 1.163 | 1.088 | |
| ABS-e | −22.9 | 176.277 | 1.160 | 1.167 | 1.089 | |
| ABS-f | −19.5 | 178.828 | 1.165 | 1.162 | 1.089 | |
| Cage33133 | ||||||
| SYS-a | −10.3 | 179.672 | 1.160 | 1.167 | 1.086 | |
| SYS-b | −16.2 | 179.669 | 1.160 | 1.167 | 1.086 | |
| SYS-c | −14.3 | 179.637 | 1.162 | 1.166 | 1.085 | |
| SYS-d | −18.1 | 179.835 | 1.163 | 1.163 | 1.088 | |
| SYS-e | −23.6 | 179.242 | 1.162 | 1.165 | 1.086 | |
| SYS-f | −20.7 | 178.887 | 1.162 | 1.166 | 1.087 | |