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.
| oPBE | oPBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 316.83 | 1.9286 | 316.83 | 1.9286 |
| 2 | 129.84 | 6.5379 | 129.84 | 6.5379 |
| 3 | 209.93 | -4.9704 | 209.93 | -4.9704 |
| 4 | 201.42 | 11.0158 | 201.42 | 11.0158 |
| 5 | 266.78 | 7.1773 | 266.78 | 7.1773 |
| 6 | 339.82 | 4.5169 | 339.82 | 4.5169 |
| 7 | 325.64 | 11.8425 | 325.64 | 11.8425 |
| 8 | 407.73 | 6.0295 | 407.73 | 6.0295 |
| 9 | 123.74 | 5.2404 | 123.74 | 5.2404 |
| 10 | 177.11 | 0.8095 | 177.11 | 0.8095 |
| 11 | 141.61 | 3.6109 | 141.61 | 3.6109 |
| 12 | 189.90 | 1.8965 | 189.90 | 1.8965 |
| 13 | 242.42 | 0.5164 | 242.42 | 0.5164 |
| 14 | 242.15 | 3.1500 | 242.15 | 3.1500 |
| 15 | 300.18 | 1.0840 | 300.18 | 1.0840 |
| 16 | 289.15 | -7.1904 | 288.93 | -7.4094 |
| 17 | 236.09 | 0.3953 | 236.00 | 0.3113 |
| 18 | 306.68 | 5.7605 | 306.68 | 5.7605 |
| 19 | 291.93 | -0.7197 | 291.92 | -0.7307 |
| 20 | 371.68 | 0.3674 | 371.68 | 0.3674 |
| 21 | 249.49 | -5.9006 | 249.77 | -5.6176 |
| 22 | 236.72 | 2.6175 | 236.72 | 2.6165 |
| 23 | 230.52 | 4.1576 | 230.52 | 4.1526 |
| 24 | 226.40 | -1.4262 | 226.41 | -1.4132 |
| 25 | 240.42 | 1.1208 | 240.42 | 1.1208 |
| 26 | 293.19 | -1.2728 | 293.19 | -1.2728 |
| 27 | 259.80 | -4.7840 | 259.76 | -4.8290 |
| 28 | 238.78 | -4.9320 | 238.77 | -4.9390 |
| 29 | 321.08 | -1.9108 | 321.08 | -1.9108 |
| 30 | 355.11 | -4.2564 | 355.11 | -4.2564 |
| 31 | 283.26 | 5.5345 | 283.26 | 5.5345 |
| 32 | 245.78 | 2.9307 | 245.78 | 2.9307 |
| 33 | 218.19 | 2.4509 | 218.19 | 2.4519 |
| 34 | 257.77 | -7.3117 | 257.77 | -7.3107 |
| 35 | 285.72 | -5.9834 | 285.72 | -5.9834 |
| 36 | 260.56 | -0.5937 | 260.56 | -0.5937 |
| MD | 1.10 | 1.09 | ||
| MAD | 3.94 | 3.94 | ||
| RMSD | 4.86 | 4.86 | ||
| max | 11.84 | 11.84 | ||
| min | -7.31 | -7.41 | ||