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 | 0.83 | -0.7886 | 0.86 | -0.7619 |
| 2 | 24.45 | 2.5710 | 24.36 | 2.4830 |
| 3 | 8.02 | 0.8175 | 8.03 | 0.8307 |
| 4 | 1.18 | 0.1903 | 1.09 | 0.1007 |
| 5 | 0.78 | -0.1546 | 1.03 | 0.1043 |
| 6 | 2.87 | 0.2500 | 2.66 | 0.0388 |
| 7 | 13.51 | 2.3585 | 13.42 | 2.2696 |
| 8 | 20.93 | -1.9743 | 20.99 | -1.9067 |
| 9 | 7.59 | 0.6514 | 7.43 | 0.4943 |
| 10 | 2.41 | -1.1679 | 3.28 | -0.2974 |
| 11 | -3.09 | -5.0039 | -0.16 | -2.0725 |
| 12 | 53.34 | 6.3931 | 52.97 | 6.0183 |
| 13 | 39.52 | 3.4831 | 38.97 | 2.9288 |
| 14 | 24.87 | 0.6666 | 24.81 | 0.6095 |
| 15 | 7.78 | 0.5219 | 7.88 | 0.6175 |
| 16 | 11.27 | 0.4591 | 11.27 | 0.4615 |
| 17 | 27.34 | 0.3582 | 27.70 | 0.7155 |
| 18 | 11.60 | 0.4378 | 11.40 | 0.2444 |
| 19 | 4.26 | -0.3447 | 4.28 | -0.3169 |
| 20 | 18.43 | -1.8033 | 18.36 | -1.8663 |
| 21 | 1.20 | 0.2571 | 1.12 | 0.1820 |
| 22 | 3.69 | 0.4634 | 3.73 | 0.5035 |
| 23 | 5.13 | -0.1266 | 5.23 | -0.0259 |
| 24 | 11.42 | -1.0976 | 11.45 | -1.0741 |
| 25 | 27.45 | 0.9649 | 27.47 | 0.9767 |
| 26 | 16.46 | -1.7048 | 16.33 | -1.8262 |
| 27 | 64.06 | -0.1092 | 64.43 | 0.2619 |
| 28 | 33.15 | 1.9318 | 33.13 | 1.9062 |
| 29 | 10.73 | -1.1705 | 10.69 | -1.2073 |
| 30 | 9.69 | 0.1907 | 9.56 | 0.0571 |
| 31 | 13.10 | -0.9460 | 13.33 | -0.7196 |
| 32 | 4.71 | -2.3920 | 4.65 | -2.4537 |
| 33 | 9.35 | 3.7328 | 8.50 | 2.8820 |
| 34 | 6.87 | -0.3850 | 6.89 | -0.3687 |
| MD | 0.22 | 0.29 | ||
| MAD | 1.35 | 1.16 | ||
| RMSD | 1.98 | 1.69 | ||