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.
| revPBE38 | revPBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.35 | -7.4600 | 7.01 | -2.8044 |
| 2 | 3.90 | -5.7554 | 7.46 | -2.1988 |
| 3 | 3.26 | -8.1114 | 8.21 | -3.1562 |
| 4 | 2.84 | -6.1986 | 6.65 | -2.3861 |
| 5 | 4.45 | -4.2560 | 7.12 | -1.5905 |
| 6 | 5.53 | -5.3757 | 8.91 | -2.0000 |
| 7 | 4.43 | -8.6154 | 9.88 | -3.1683 |
| 8 | 4.99 | -6.9048 | 9.28 | -2.6087 |
| 9 | 4.15 | -9.3778 | 9.94 | -3.5926 |
| 10 | 2.25 | -9.1781 | 8.00 | -3.4262 |
| 11 | 1.57 | -11.3973 | 8.46 | -4.5078 |
| 12 | 2.23 | -10.5410 | 8.96 | -3.8097 |
| 13 | 3.84 | -7.3940 | 8.41 | -2.8244 |
| 14 | 2.31 | -7.8518 | 7.13 | -3.0328 |
| 15 | -0.95 | -15.9965 | 8.80 | -6.2481 |
| 16 | -0.02 | -2.4043 | 0.18 | -2.1961 |
| 17 | 6.31 | -4.3592 | 8.16 | -2.5135 |
| 18 | 2.12 | -4.2297 | 3.54 | -2.8132 |
| 19 | 8.30 | -6.5774 | 11.53 | -3.3513 |
| 20 | 2.71 | -7.9445 | 6.40 | -4.2460 |
| 21 | 4.00 | -6.1077 | 6.65 | -3.4641 |
| 22 | 1.76 | -7.3729 | 5.29 | -3.8403 |
| 23 | 3.93 | -6.5545 | 6.95 | -3.5255 |
| 24 | 3.66 | -6.1553 | 6.32 | -3.4955 |
| 25 | 6.63 | -12.6729 | 12.66 | -6.6414 |
| 26 | -4.05 | -13.7229 | 2.39 | -7.2797 |
| 27 | 3.81 | -11.3843 | 9.06 | -6.1306 |
| 28 | 14.52 | -11.5315 | 20.06 | -5.9941 |
| 29 | 11.05 | -12.4006 | 17.26 | -6.1877 |
| 30 | 12.60 | -15.3592 | 20.64 | -7.3185 |
| 31 | 12.50 | -12.9114 | 19.78 | -5.6316 |
| 32 | 15.37 | -12.1857 | 19.30 | -8.2618 |
| 33 | 20.65 | -18.9105 | 28.83 | -10.7315 |
| 34 | 12.34 | -20.0816 | 20.88 | -11.5418 |
| 35 | 26.03 | -25.4051 | 38.59 | -12.8485 |
| 36 | 26.58 | -20.4766 | 33.11 | -13.9521 |
| MD | -10.09 | -4.98 | ||
| MAD | 10.09 | 4.98 | ||
| RMSD | 11.32 | 5.86 | ||