Open Access
Table 1
DFT functional benchmark results with respect to CCSD(T) over the three adsorbate test cases.
| DFT functional | MARD (%) | MARD (%) |
|---|---|---|
| DFT functional | 6-311+G(d, p) | aug-cc-pVTZ |
| B3LYP-D3(BJ) | 13.4 | 7.1 |
| PBE0-D3(BJ) | 51.3 | 12.3 |
| PBE0 | 22.8 | 30.1 |
| BMK-B3(BJ) | 145.0 | 93.6 |
| BMK | 89.0 | 83.8 |
| B3PW91-D3(BJ) | 24.9 | 10.4 |
| B3PW91 | 84.9 | 89.8 |
| CAM-B3LYP | 18.6 | 33.0 |
| M06-2X | 22.7 | 9.6 |
| B97-D | 22.8 | 15.2 |
| B97-D3(BJ) | 24.2 | 7.7 |
| ωB97X-D | 17.8 | 12.6 |
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