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Mean absolute error of the binding energy from the 6 water trimers compared with BSSE corrected binding energies from PBE0/aug-cc-pVTZ (PBE0/6-311++G(d,p)).
| QM | MM | MAE, Ebind |
|
|---|---|---|---|
| meV | kcal/mol | ||
| PBE0 | AMOEBA | 76.80 (68.88) | 1.7711 (1.5885) |
| PBE0 | TIP3P | 9.92 (1.54) | 0.2287 (0.0355) |
| – | AMOEBA | 5.46 (39.36) | 0.1259 (0.9076) |
| – | TIP3P | 63.84 (97.74) | 1.4724 (2.2540) |
These calculations are effectively measuring the error in the QM/MM interactions.
