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 | -2.97 | -4.5938 | -2.93 | -4.5498 |
| 2 | 24.00 | 2.1160 | 23.75 | 1.8650 |
| 3 | 10.23 | 3.0320 | 10.22 | 3.0160 |
| 4 | 1.20 | 0.2145 | 0.82 | -0.1685 |
| 5 | 0.27 | -0.6587 | 0.96 | 0.0303 |
| 6 | 3.29 | 0.6693 | 2.83 | 0.2123 |
| 7 | 16.77 | 5.6160 | 16.58 | 5.4250 |
| 8 | 18.85 | -4.0540 | 18.83 | -4.0740 |
| 9 | 8.72 | 1.7804 | 8.40 | 1.4574 |
| 10 | 0.89 | -2.6852 | 3.15 | -0.4312 |
| 11 | -7.56 | -9.4749 | 0.74 | -1.1749 |
| 12 | 57.68 | 10.7293 | 56.90 | 9.9513 |
| 13 | 38.06 | 2.0204 | 36.76 | 0.7204 |
| 14 | 24.20 | -0.0033 | 24.14 | -0.0643 |
| 15 | 7.21 | -0.0534 | 7.21 | -0.0464 |
| 16 | 13.51 | 2.7049 | 13.53 | 2.7209 |
| 17 | 24.82 | -2.1633 | 25.42 | -1.5603 |
| 18 | 10.87 | -0.2939 | 10.58 | -0.5799 |
| 19 | 3.60 | -0.9974 | 3.59 | -1.0144 |
| 20 | 17.43 | -2.7990 | 17.36 | -2.8710 |
| 21 | 1.19 | 0.2523 | 1.01 | 0.0713 |
| 22 | 3.84 | 0.6056 | 4.09 | 0.8586 |
| 23 | 4.42 | -0.8385 | 4.76 | -0.5015 |
| 24 | 10.24 | -2.2795 | 10.34 | -2.1785 |
| 25 | 28.09 | 1.5985 | 28.21 | 1.7185 |
| 26 | 15.21 | -2.9548 | 15.06 | -3.0988 |
| 27 | 56.47 | -7.6983 | 57.45 | -6.7233 |
| 28 | 34.29 | 3.0689 | 34.18 | 2.9649 |
| 29 | 6.53 | -5.3659 | 6.37 | -5.5279 |
| 30 | 9.00 | -0.4988 | 8.61 | -0.8898 |
| 31 | 8.95 | -5.1029 | 10.01 | -4.0419 |
| 32 | 1.21 | -5.8908 | 1.44 | -5.6558 |
| 33 | 9.72 | 4.1002 | 8.51 | 2.8892 |
| 34 | 7.27 | 0.0085 | 7.50 | 0.2425 |
| MD | -0.58 | -0.32 | ||
| MAD | 2.85 | 2.33 | ||
| RMSD | 3.90 | 3.26 | ||
| max | 10.73 | 9.95 | ||
| min | -9.47 | -6.72 | ||