All results were obtained with the aug-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.
| revPBE0 | revPBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 3.90 | -1.1121 | 4.87 | -0.1429 |
| 2 | 11.97 | -3.8253 | 15.10 | -0.6973 |
| 3 | 22.23 | -5.1715 | 26.77 | -0.6341 |
| 4 | 29.68 | -6.2237 | 35.18 | -0.7219 |
| 5 | 34.20 | -11.7991 | 45.36 | -0.6423 |
| 6 | 34.67 | -11.1298 | 44.94 | -0.8562 |
| 7 | 36.12 | -9.1775 | 44.42 | -0.8785 |
| 8 | 36.91 | -7.3921 | 43.36 | -0.9365 |
| 9 | 55.49 | -17.1067 | 71.11 | -1.4862 |
| 10 | 55.46 | -17.1387 | 71.10 | -1.5013 |
| 11 | 157.53 | -42.5691 | 194.74 | -5.3646 |
| 12 | 151.93 | -60.6675 | 202.80 | -9.7965 |
| 13 | 154.60 | -60.3967 | 203.14 | -11.8571 |
| 14 | 157.89 | -60.0118 | 204.64 | -13.2571 |
| 15 | 34.07 | 0.5685 | 35.09 | 1.5890 |
| 16 | 56.07 | -0.8340 | 58.21 | 1.3052 |
| 17 | 74.17 | -2.3338 | 77.52 | 1.0219 |
| 18 | 106.92 | -10.8777 | 118.05 | 0.2463 |
| 19 | 107.54 | -7.3641 | 115.55 | 0.6494 |
| 20 | 26.53 | -0.0664 | 27.27 | 0.6677 |
| 21 | 47.01 | -1.3865 | 48.71 | 0.3090 |
| 22 | 64.28 | -3.3236 | 67.60 | -0.0006 |
| 23 | 77.08 | -7.7181 | 84.60 | -0.2038 |
| 24 | 76.71 | -8.0878 | 85.26 | 0.4591 |
| 25 | 88.60 | -12.0976 | 101.07 | 0.3671 |
| 26 | 101.00 | -14.7011 | 115.65 | -0.0514 |
| 27 | 23.44 | -5.0622 | 27.29 | -1.2103 |
| MD | -14.33 | -1.62 | ||
| MAD | 14.38 | 2.11 | ||
| RMSD | 23.19 | 4.12 | ||