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.
| revPBE | revPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 3.58 | -1.4324 | 4.71 | -0.3021 |
| 2 | 11.09 | -4.7097 | 14.77 | -1.0294 |
| 3 | 21.06 | -6.3357 | 26.36 | -1.0424 |
| 4 | 28.16 | -7.7414 | 34.58 | -1.3246 |
| 5 | 31.64 | -14.3595 | 44.52 | -1.4777 |
| 6 | 32.28 | -13.5212 | 44.11 | -1.6931 |
| 7 | 34.07 | -11.2255 | 43.68 | -1.6195 |
| 8 | 34.95 | -9.3493 | 42.48 | -1.8205 |
| 9 | 52.06 | -20.5371 | 70.00 | -2.5987 |
| 10 | 52.01 | -20.5856 | 69.97 | -2.6295 |
| 11 | 149.59 | -50.5067 | 192.35 | -7.7512 |
| 12 | 140.67 | -71.9266 | 198.80 | -13.7982 |
| 13 | 143.85 | -71.1517 | 199.30 | -15.6995 |
| 14 | 147.56 | -70.3450 | 200.93 | -16.9654 |
| 15 | 34.06 | 0.5599 | 35.26 | 1.7609 |
| 16 | 55.30 | -1.6040 | 57.83 | 0.9316 |
| 17 | 72.73 | -3.7691 | 76.68 | 0.1804 |
| 18 | 104.14 | -13.6592 | 116.99 | -0.8068 |
| 19 | 105.07 | -9.8263 | 114.32 | -0.5782 |
| 20 | 26.52 | -0.0827 | 27.39 | 0.7894 |
| 21 | 46.26 | -2.1377 | 48.27 | -0.1323 |
| 22 | 63.00 | -4.6043 | 66.85 | -0.7525 |
| 23 | 74.44 | -10.3620 | 83.05 | -1.7533 |
| 24 | 74.25 | -10.5454 | 84.10 | -0.6988 |
| 25 | 85.12 | -15.5784 | 99.50 | -1.1977 |
| 26 | 97.15 | -18.5514 | 114.03 | -1.6656 |
| 27 | 19.40 | -9.1013 | 23.72 | -4.7841 |
| MD | -17.52 | -2.91 | ||
| MAD | 17.56 | 3.18 | ||
| RMSD | 27.57 | 5.61 | ||