All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| PBE0 | PBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 314.58 | -0.3219 | 314.58 | -0.3219 |
| 2 | 128.41 | 5.1122 | 128.41 | 5.1122 |
| 3 | 206.87 | -8.0268 | 206.87 | -8.0268 |
| 4 | 199.38 | 8.9828 | 199.38 | 8.9828 |
| 5 | 265.47 | 5.8674 | 265.47 | 5.8674 |
| 6 | 338.95 | 3.6529 | 338.95 | 3.6529 |
| 7 | 319.14 | 5.3390 | 319.14 | 5.3390 |
| 8 | 402.09 | 0.3865 | 402.09 | 0.3865 |
| 9 | 122.02 | 3.5150 | 122.02 | 3.5150 |
| 10 | 173.91 | -2.3887 | 173.91 | -2.3887 |
| 11 | 140.62 | 2.6173 | 140.62 | 2.6173 |
| 12 | 189.51 | 1.5105 | 189.51 | 1.5105 |
| 13 | 242.78 | 0.8837 | 242.78 | 0.8837 |
| 14 | 239.87 | 0.8705 | 239.87 | 0.8705 |
| 15 | 298.67 | -0.4323 | 298.67 | -0.4323 |
| 16 | 289.84 | -6.4957 | 289.81 | -6.5283 |
| 17 | 232.06 | -3.6335 | 232.04 | -3.6463 |
| 18 | 301.16 | 0.2383 | 301.16 | 0.2383 |
| 19 | 287.85 | -4.8004 | 287.85 | -4.8026 |
| 20 | 366.97 | -4.3447 | 366.97 | -4.3449 |
| 21 | 250.66 | -4.7228 | 250.72 | -4.6627 |
| 22 | 237.03 | 2.9279 | 237.03 | 2.9279 |
| 23 | 230.67 | 4.3034 | 230.67 | 4.3025 |
| 24 | 224.14 | -3.6808 | 224.06 | -3.7597 |
| 25 | 238.69 | -0.6086 | 238.69 | -0.6087 |
| 26 | 292.15 | -2.3093 | 292.15 | -2.3095 |
| 27 | 257.93 | -6.6591 | 257.91 | -6.6758 |
| 28 | 236.98 | -6.7285 | 236.96 | -6.7478 |
| 29 | 322.06 | -0.9289 | 322.06 | -0.9289 |
| 30 | 362.64 | 3.2778 | 362.64 | 3.2778 |
| 31 | 284.92 | 7.1976 | 284.92 | 7.1978 |
| 32 | 247.66 | 4.8022 | 247.66 | 4.8022 |
| 33 | 220.52 | 4.7868 | 220.52 | 4.7879 |
| 34 | 260.59 | -4.4954 | 260.59 | -4.4923 |
| 35 | 287.45 | -4.2455 | 287.45 | -4.2443 |
| 36 | 259.78 | -1.3722 | 259.78 | -1.3720 |
| MD | 0.00 | 0.00 | ||
| MAD | 3.68 | 3.68 | ||
| RMSD | 4.35 | 4.36 | ||