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Results of the linear regression of the predicted interaction energy data for the Set50-50.
| Method | Difference Type | |||
|---|---|---|---|---|
| Average Absolute/kJ/mol | Maximum Absolute/kJ/mol | Average Relative | Maximum Relative | |
| DLPNO-CCSD(T)/CBS | 0.371 | 1.366 | 1.5% | 4.4% |
| B3LYP-D3/def2-QZVPPD | 0.739 | 3.011 | 3.3% | 11.8% |
| B2PLYP-D3(BJ)/def2-QZVPPD | 1.471 | 5.055 | 5.3% | 14.3% |
| ωB97X-3c/vDZP | 1.293 | 5.459 | 5.2% | 20.6% |
