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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2011, 7, 291-309.
| B2GPPLYP | B2GPPLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.59 | -0.0288 | 1.61 | -0.0055 |
| 2 | 24.24 | 2.3615 | 24.18 | 2.2975 |
| 3 | 7.24 | 0.0357 | 7.24 | 0.0398 |
| 4 | 1.16 | 0.1717 | 1.11 | 0.1189 |
| 5 | 0.91 | -0.0180 | 1.09 | 0.1598 |
| 6 | 2.80 | 0.1778 | 2.65 | 0.0296 |
| 7 | 12.46 | 1.3068 | 12.38 | 1.2338 |
| 8 | 21.48 | -1.4195 | 21.53 | -1.3651 |
| 9 | 7.38 | 0.4387 | 7.28 | 0.3373 |
| 10 | 2.86 | -0.7170 | 3.47 | -0.1144 |
| 11 | -1.74 | -3.6522 | 0.28 | -1.6337 |
| 12 | 52.13 | 5.1810 | 51.85 | 4.9011 |
| 13 | 39.91 | 3.8654 | 39.52 | 3.4751 |
| 14 | 24.97 | 0.7725 | 24.93 | 0.7289 |
| 15 | 7.91 | 0.6451 | 7.98 | 0.7154 |
| 16 | 10.46 | -0.3452 | 10.46 | -0.3499 |
| 17 | 27.95 | 0.9737 | 28.21 | 1.2303 |
| 18 | 11.80 | 0.6362 | 11.66 | 0.4995 |
| 19 | 4.39 | -0.2116 | 4.41 | -0.1904 |
| 20 | 18.72 | -1.5141 | 18.67 | -1.5593 |
| 21 | 1.20 | 0.2566 | 1.14 | 0.2024 |
| 22 | 3.83 | 0.6004 | 3.86 | 0.6254 |
| 23 | 5.31 | 0.0462 | 5.37 | 0.1142 |
| 24 | 11.71 | -0.8072 | 11.73 | -0.7898 |
| 25 | 27.06 | 0.5727 | 27.06 | 0.5744 |
| 26 | 16.83 | -1.3327 | 16.73 | -1.4305 |
| 27 | 66.14 | 1.9723 | 66.42 | 2.2460 |
| 28 | 32.60 | 1.3776 | 32.57 | 1.3453 |
| 29 | 12.00 | 0.1003 | 11.99 | 0.0895 |
| 30 | 9.85 | 0.3490 | 9.76 | 0.2598 |
| 31 | 14.36 | 0.3103 | 14.53 | 0.4821 |
| 32 | 5.92 | -1.1795 | 5.88 | -1.2173 |
| 33 | 9.26 | 3.6376 | 8.66 | 3.0447 |
| 34 | 6.88 | -0.3838 | 6.88 | -0.3762 |
| MD | 0.42 | 0.46 | ||
| MAD | 1.10 | 0.99 | ||
| RMSD | 1.66 | 1.48 | ||