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Predicted SAPT energy decomposition for the interaction of oxirane subunits.
| [0]RR | [0]RR-oxirane | [2]RS | [2]RS-oxirane | |
|---|---|---|---|---|
| Elec. (%) | 28 | 43 | 28 | 40 |
| Ind. (%) | 7 | 11 | 7 | 12 |
| Disp. (%) | 65 | 46 | 65 | 48 |
| Total (kJ/mol) | −81 | −27 | −82 | −13 |
Contributions to the overall interaction energy derived from the SAPT calculations for the in silico (C6H6→H) mutation in the [0]RR and [2]RS dimer topologies.
