Exchange energy between CO2 and CHCl3 (unit: kcal mol−1).
Complex | Interaction energy (ΔEabs) | Exchange energy (ΔEexc) |
---|---|---|
COM-b | −15.9 | −3.5 |
COM-f | −19.4 | |
ABS-b | −16.0 | −6.9 |
ABS-e | −22.9 | |
SYS-b | −16.2 | −7.4 |
SYS-e | −23.6 |
Complex | Interaction energy (ΔEabs) | Exchange energy (ΔEexc) |
---|---|---|
COM-b | −15.9 | −3.5 |
COM-f | −19.4 | |
ABS-b | −16.0 | −6.9 |
ABS-e | −22.9 | |
SYS-b | −16.2 | −7.4 |
SYS-e | −23.6 |