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.
| B2PLYP | B2PLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -14.36 | 0.8355 | -14.18 | 1.0184 |
| 2 | 1.27 | -0.6315 | 1.54 | -0.3611 |
| 3 | 6.67 | -0.1294 | 6.87 | 0.0704 |
| 4 | -1.88 | -8.8766 | -1.32 | -8.3197 |
| 5 | -0.64 | -0.7393 | -0.31 | -0.4094 |
| 6 | 0.69 | -0.7068 | 0.99 | -0.4130 |
| 7 | -4.12 | -0.9198 | -3.83 | -0.6286 |
| 8 | -2.13 | -0.8271 | -1.90 | -0.6010 |
| 9 | -2.54 | -0.7426 | -2.33 | -0.5258 |
| 10 | -18.18 | -0.6792 | -18.03 | -0.5300 |
| 11 | -10.21 | -0.2107 | -10.06 | -0.0583 |
| 12 | -8.91 | -0.3105 | -8.82 | -0.2191 |
| 13 | -7.09 | -0.7873 | -6.92 | -0.6196 |
| 14 | -7.20 | -0.9019 | -7.03 | -0.7335 |
| 15 | -7.32 | -0.7170 | -7.12 | -0.5150 |
| 16 | -7.15 | -0.7507 | -6.96 | -0.5592 |
| 17 | -3.70 | -0.6987 | -3.42 | -0.4164 |
| 18 | -4.40 | -0.4961 | -4.31 | -0.4096 |
| 19 | -13.53 | -1.5340 | -13.38 | -1.3827 |
| 20 | 4.24 | -0.4575 | 4.43 | -0.2707 |
| 21 | -14.28 | -1.6779 | -14.05 | -1.4489 |
| 22 | -12.17 | -1.0686 | -12.03 | -0.9335 |
| 23 | -10.33 | -1.7250 | -10.12 | -1.5205 |
| 24 | -14.50 | -1.6960 | -14.15 | -1.3508 |
| 25 | -4.24 | -0.9423 | -4.02 | -0.7166 |
| 26 | -4.48 | -0.5811 | -4.24 | -0.3408 |
| 27 | -3.76 | -1.0581 | -3.56 | -0.8625 |
| 28 | -6.77 | -0.8701 | -6.53 | -0.6306 |
| 29 | -7.28 | -1.0773 | -6.98 | -0.7783 |
| 30 | -5.04 | -0.8394 | -4.93 | -0.7299 |
| 31 | 0.23 | -0.4736 | 0.28 | -0.4199 |
| 32 | -12.22 | -1.4158 | -12.08 | -1.2822 |
| 33 | -9.64 | -1.2432 | -9.51 | -1.1082 |
| 34 | 2.00 | -0.7003 | 2.13 | -0.5678 |
| 35 | -10.72 | -1.3247 | -10.62 | -1.2200 |
| 36 | -0.81 | -0.8085 | -0.55 | -0.5492 |
| 37 | -3.97 | -1.0713 | -3.72 | -0.8162 |
| 38 | -25.25 | -2.7495 | -25.01 | -2.5084 |
| 39 | -27.34 | -3.2360 | -27.03 | -2.9258 |
| 40 | -28.95 | -3.5464 | -28.61 | -3.2108 |
| 41 | -13.91 | -0.8075 | -13.81 | -0.7089 |
| 42 | -8.40 | -1.9962 | -7.69 | -1.2926 |
| 43 | -2.95 | -0.6465 | -2.56 | -0.2589 |
| MD | -1.21 | -0.98 | ||
| MAD | 1.24 | 1.03 | ||
| RMSD | 1.85 | 1.66 | ||