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.
| PBE38 | PBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 5.00 | -0.0134 | 5.45 | 0.4411 |
| 2 | 15.53 | -0.2658 | 16.95 | 1.1481 |
| 3 | 27.80 | 0.3951 | 30.03 | 2.6257 |
| 4 | 36.80 | 0.8997 | 39.62 | 3.7169 |
| 5 | 44.58 | -1.4205 | 50.12 | 4.1229 |
| 6 | 44.76 | -1.0387 | 49.89 | 4.0909 |
| 7 | 45.51 | 0.2119 | 49.72 | 4.4237 |
| 8 | 45.59 | 1.2923 | 48.86 | 4.5580 |
| 9 | 71.00 | -1.6032 | 79.25 | 6.6529 |
| 10 | 70.98 | -1.6184 | 79.23 | 6.6335 |
| 11 | 197.44 | -2.6597 | 218.28 | 18.1773 |
| 12 | 197.66 | -14.9410 | 225.11 | 12.5061 |
| 13 | 199.46 | -15.5409 | 225.94 | 10.9412 |
| 14 | 202.32 | -15.5795 | 228.09 | 10.1900 |
| 15 | 35.90 | 2.4044 | 36.39 | 2.8867 |
| 16 | 59.70 | 2.7952 | 60.74 | 3.8449 |
| 17 | 79.30 | 2.8034 | 81.01 | 4.5081 |
| 18 | 118.80 | 1.0006 | 124.72 | 6.9184 |
| 19 | 117.64 | 2.7411 | 121.88 | 6.9768 |
| 20 | 28.71 | 2.1123 | 29.02 | 2.4248 |
| 21 | 51.06 | 2.6567 | 51.84 | 3.4426 |
| 22 | 69.93 | 2.3310 | 71.62 | 4.0244 |
| 23 | 85.32 | 0.5198 | 88.86 | 4.0601 |
| 24 | 86.03 | 1.2268 | 90.00 | 5.2024 |
| 25 | 100.57 | -0.1256 | 106.38 | 5.6791 |
| 26 | 115.22 | -0.4767 | 122.43 | 6.7333 |
| 27 | 23.99 | -4.5134 | 25.71 | -2.7917 |
| MD | -1.35 | 5.34 | ||
| MAD | 3.08 | 5.55 | ||
| RMSD | 5.43 | 6.66 | ||