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.
| B2PLYP | B2PLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -59.92 | 5.1622 | -59.88 | 5.1962 |
| 2 | -26.21 | 0.4295 | -26.14 | 0.4985 |
| 3 | -103.77 | 0.1353 | -103.77 | 0.1363 |
| 4 | -52.69 | 0.0456 | -52.76 | -0.0214 |
| 5 | -35.65 | -3.0010 | -35.61 | -2.9560 |
| 6 | -27.02 | -0.2907 | -26.99 | -0.2597 |
| 7 | -21.25 | -1.1446 | -21.49 | -1.3796 |
| 8 | -39.31 | -3.0674 | -39.32 | -3.0764 |
| 9 | 1.72 | -2.2495 | 1.70 | -2.2675 |
| 10 | -22.34 | -2.8299 | -22.38 | -2.8699 |
| 11 | -40.74 | -0.7148 | -41.02 | -0.9918 |
| 12 | -25.09 | 1.0263 | -26.24 | -0.1167 |
| 13 | -15.38 | -0.3322 | -15.41 | -0.3612 |
| 14 | -3.10 | -0.0991 | -3.10 | -0.0981 |
| 15 | -15.29 | 0.8120 | -15.30 | 0.8000 |
| 16 | -2.62 | 0.5782 | -2.69 | 0.5122 |
| 17 | -12.67 | 0.2338 | -12.61 | 0.2878 |
| 18 | -9.82 | -0.3169 | -9.78 | -0.2809 |
| 19 | -5.72 | 0.4791 | -5.79 | 0.4141 |
| 20 | -16.76 | -0.2564 | -16.45 | 0.0546 |
| 21 | -31.08 | 0.5224 | -31.08 | 0.5224 |
| 22 | 4.41 | -1.1912 | 4.47 | -1.1252 |
| 23 | -22.47 | -2.3744 | -22.16 | -2.0604 |
| 24 | -1.79 | 0.6130 | -1.79 | 0.6130 |
| 25 | -14.40 | -0.6028 | -14.28 | -0.4848 |
| 26 | -1.31 | -0.7121 | -1.31 | -0.7111 |
| 27 | -11.93 | 2.4690 | -11.98 | 2.4230 |
| 28 | -7.84 | 2.9593 | -8.14 | 2.6563 |
| 29 | -6.94 | 0.0604 | -6.66 | 0.3354 |
| 30 | -2.85 | 0.4507 | -2.83 | 0.4687 |
| MD | -0.11 | -0.14 | ||
| MAD | 1.17 | 1.13 | ||
| RMSD | 1.70 | 1.67 | ||
| max | 5.16 | 5.20 | ||
| min | -3.07 | -3.08 | ||