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.
| oBLYP | oBLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 311.69 | -3.2098 | 311.69 | -3.2098 |
| 2 | 127.91 | 4.6082 | 127.91 | 4.6082 |
| 3 | 206.40 | -8.5011 | 206.40 | -8.5011 |
| 4 | 199.32 | 8.9162 | 199.32 | 8.9162 |
| 5 | 263.52 | 3.9219 | 263.52 | 3.9219 |
| 6 | 334.91 | -0.3922 | 334.91 | -0.3922 |
| 7 | 325.39 | 11.5854 | 325.39 | 11.5854 |
| 8 | 407.90 | 6.1958 | 407.90 | 6.1958 |
| 9 | 124.14 | 5.6415 | 124.14 | 5.6415 |
| 10 | 175.74 | -0.5575 | 175.74 | -0.5575 |
| 11 | 135.90 | -2.1039 | 135.90 | -2.1039 |
| 12 | 183.63 | -4.3730 | 183.63 | -4.3730 |
| 13 | 235.30 | -6.6000 | 235.30 | -6.6000 |
| 14 | 239.74 | 0.7379 | 239.74 | 0.7379 |
| 15 | 297.43 | -1.6738 | 297.43 | -1.6738 |
| 16 | 286.85 | -9.4928 | 286.63 | -9.7118 |
| 17 | 234.17 | -1.5245 | 234.08 | -1.6085 |
| 18 | 306.04 | 5.1267 | 306.04 | 5.1267 |
| 19 | 290.44 | -2.2064 | 290.43 | -2.2174 |
| 20 | 370.64 | -0.6729 | 370.64 | -0.6729 |
| 21 | 247.26 | -8.1237 | 247.55 | -7.8407 |
| 22 | 230.45 | -3.6589 | 230.45 | -3.6599 |
| 23 | 225.08 | -1.2885 | 225.07 | -1.2935 |
| 24 | 223.87 | -3.9493 | 223.89 | -3.9363 |
| 25 | 237.76 | -1.5367 | 237.76 | -1.5367 |
| 26 | 289.93 | -4.5292 | 289.93 | -4.5292 |
| 27 | 257.59 | -6.9902 | 257.55 | -7.0352 |
| 28 | 236.34 | -7.3643 | 236.34 | -7.3713 |
| 29 | 320.10 | -2.8874 | 320.10 | -2.8874 |
| 30 | 353.45 | -5.9107 | 353.45 | -5.9107 |
| 31 | 282.78 | 5.0573 | 282.78 | 5.0573 |
| 32 | 241.51 | -1.3417 | 241.51 | -1.3417 |
| 33 | 213.79 | -1.9463 | 213.79 | -1.9453 |
| 34 | 254.43 | -10.6544 | 254.43 | -10.6534 |
| 35 | 283.34 | -8.3615 | 283.34 | -8.3615 |
| 36 | 257.82 | -3.3370 | 257.82 | -3.3370 |
| MD | -1.71 | -1.71 | ||
| MAD | 4.58 | 4.58 | ||
| RMSD | 5.50 | 5.50 | ||
| max | 11.59 | 11.59 | ||
| min | -10.65 | -10.65 | ||