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Contribution of Dispersion Interactions Involving Additional Receptor Atoms Not Included in the QM Cluster Model and the Camphor and HEM Groups, to the Barrier Height (B3LYP‐D3/LACVP*/LACV3P**)
| Receptor atoms only in QM/MM model | HEM | CAM | |
|---|---|---|---|
| Receptor atoms only in QM/MM model | −0.06 | −0.85 | −0.98 |
| HEM | −0.85 | −0.40 | −0.84 |
| CAM | −0.98 | −0.84 | 0.01 |
