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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| PBE | PBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -42.39 | 22.6857 | -42.35 | 22.7307 |
| 2 | -22.61 | 4.0296 | -22.52 | 4.1226 |
| 3 | -89.08 | 14.8285 | -89.08 | 14.8295 |
| 4 | -46.87 | 5.8678 | -46.96 | 5.7768 |
| 5 | -34.03 | -1.3770 | -33.97 | -1.3150 |
| 6 | -23.19 | 3.5355 | -23.15 | 3.5785 |
| 7 | -21.10 | -0.9937 | -21.42 | -1.3137 |
| 8 | -41.79 | -5.5461 | -41.80 | -5.5571 |
| 9 | -3.80 | -7.7698 | -3.82 | -7.7938 |
| 10 | -26.17 | -6.6592 | -26.22 | -6.7132 |
| 11 | -40.41 | -0.3769 | -40.78 | -0.7549 |
| 12 | -28.08 | -1.9578 | -29.64 | -3.5168 |
| 13 | -14.97 | 0.0834 | -15.01 | 0.0434 |
| 14 | 1.69 | 4.6934 | 1.69 | 4.6934 |
| 15 | -19.49 | -3.3856 | -19.50 | -3.4006 |
| 16 | -5.33 | -2.1271 | -5.42 | -2.2161 |
| 17 | -14.16 | -1.2585 | -14.08 | -1.1845 |
| 18 | -10.80 | -1.3032 | -10.75 | -1.2542 |
| 19 | -3.63 | 2.5663 | -3.72 | 2.4773 |
| 20 | -19.43 | -2.9282 | -19.00 | -2.5032 |
| 21 | -36.95 | -5.3482 | -36.95 | -5.3482 |
| 22 | 0.41 | -5.1907 | 0.50 | -5.1017 |
| 23 | -20.03 | 0.0653 | -19.61 | 0.4923 |
| 24 | 4.92 | 7.3178 | 4.92 | 7.3178 |
| 25 | -10.62 | 3.1817 | -10.46 | 3.3427 |
| 26 | -3.22 | -2.6244 | -3.22 | -2.6244 |
| 27 | -10.00 | 4.4043 | -10.06 | 4.3423 |
| 28 | -4.73 | 6.0741 | -5.14 | 5.6611 |
| 29 | -8.62 | -1.6250 | -8.25 | -1.2490 |
| 30 | -3.36 | -0.0553 | -3.33 | -0.0303 |
| MD | 0.96 | 0.92 | ||
| MAD | 4.33 | 4.38 | ||
| RMSD | 6.28 | 6.29 | ||
| max | 22.69 | 22.73 | ||
| min | -7.77 | -7.79 | ||