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Decomposition of the total QM/MM energy Etotal for the stationary structures by QM/MM-LREC and QM/MM-conventional (no cutoff).
| EQM + Eelectrostatic(QM/MM) (kcal/mol) | Evdw(QM/MM) + EMM-bonded(QM/MM) (kcal/mol) | EMM (kcal/mol) | ||||
|---|---|---|---|---|---|---|
| Structure | QM/MM-LREC | QM/MM-conventional | QM/MM-LREC | QM/MM-conventional | QM/MM-LREC | QM/MM-conventional |
| Reactant | 0 | 0 | 0 | 0 | 0 | 0 |
| TS | 23.0 | 23.1 | 0.2 | −0.3 | 1.6 | −0.4 |
| Product | 3.0 | −0.4 | −1.2 | −0.6 | −0.5 | −2.7 |
