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 | 7.22 | -2.5879 | 8.95 | -0.8594 |
| 2 | 7.70 | -1.9566 | 9.05 | -0.6139 |
| 3 | 8.60 | -2.7709 | 10.45 | -0.9239 |
| 4 | 6.89 | -2.1490 | 8.32 | -0.7224 |
| 5 | 7.25 | -1.4565 | 8.27 | -0.4396 |
| 6 | 9.05 | -1.8583 | 10.34 | -0.5656 |
| 7 | 10.10 | -2.9451 | 12.15 | -0.8993 |
| 8 | 9.52 | -2.3704 | 11.15 | -0.7377 |
| 9 | 10.30 | -3.2312 | 12.48 | -1.0539 |
| 10 | 8.18 | -3.2506 | 10.32 | -1.1051 |
| 11 | 8.94 | -4.0252 | 11.51 | -1.4589 |
| 12 | 9.06 | -3.7097 | 11.57 | -1.1984 |
| 13 | 8.64 | -2.5877 | 10.37 | -0.8616 |
| 14 | 7.40 | -2.7622 | 9.22 | -0.9440 |
| 15 | 9.25 | -5.7987 | 12.90 | -2.1480 |
| 16 | 1.20 | -1.1811 | 1.29 | -1.0874 |
| 17 | 9.19 | -1.4823 | 9.91 | -0.7586 |
| 18 | 4.56 | -1.7854 | 5.10 | -1.2490 |
| 19 | 12.64 | -2.2375 | 13.89 | -0.9857 |
| 20 | 7.59 | -3.0620 | 8.98 | -1.6732 |
| 21 | 7.73 | -2.3846 | 8.71 | -1.3960 |
| 22 | 6.22 | -2.9137 | 7.53 | -1.6000 |
| 23 | 7.92 | -2.5643 | 9.05 | -1.4307 |
| 24 | 7.43 | -2.3908 | 8.42 | -1.3993 |
| 25 | 14.47 | -4.8349 | 16.78 | -2.5169 |
| 26 | 4.68 | -4.9871 | 7.21 | -2.4610 |
| 27 | 10.89 | -4.2964 | 12.93 | -2.2553 |
| 28 | 21.99 | -4.0617 | 24.17 | -1.8800 |
| 29 | 19.03 | -4.4221 | 21.45 | -1.9986 |
| 30 | 22.40 | -5.5626 | 25.54 | -2.4206 |
| 31 | 20.84 | -4.5706 | 23.67 | -1.7372 |
| 32 | 23.09 | -4.4746 | 24.71 | -2.8530 |
| 33 | 32.89 | -6.6654 | 36.15 | -3.4126 |
| 34 | 24.99 | -7.4348 | 28.37 | -4.0528 |
| 35 | 42.72 | -8.7235 | 47.66 | -3.7818 |
| 36 | 39.51 | -7.5548 | 42.24 | -4.8248 |
| MD | -3.64 | -1.68 | ||
| MAD | 3.64 | 1.68 | ||
| RMSD | 4.07 | 1.97 | ||