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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| rPW86PBE | rPW86PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 3.38 | -6.4346 | 6.54 | -3.2663 |
| 2 | 4.62 | -5.0415 | 7.04 | -2.6197 |
| 3 | 4.15 | -7.2159 | 7.49 | -3.8782 |
| 4 | 3.73 | -5.3150 | 6.33 | -2.7064 |
| 5 | 4.90 | -3.8132 | 6.71 | -2.0033 |
| 6 | 6.08 | -4.8291 | 8.38 | -2.5278 |
| 7 | 5.51 | -7.5415 | 9.21 | -3.8363 |
| 8 | 5.81 | -6.0837 | 8.75 | -3.1446 |
| 9 | 5.18 | -8.3492 | 9.12 | -4.4137 |
| 10 | 3.58 | -7.8518 | 7.53 | -3.8997 |
| 11 | 3.00 | -9.9667 | 7.68 | -5.2856 |
| 12 | 3.51 | -9.2550 | 8.05 | -4.7195 |
| 13 | 4.86 | -6.3735 | 8.01 | -3.2239 |
| 14 | 3.60 | -6.5566 | 6.98 | -3.1775 |
| 15 | 0.81 | -14.2350 | 7.29 | -7.7635 |
| 16 | -0.81 | -3.1878 | -0.45 | -2.8336 |
| 17 | 5.65 | -5.0192 | 7.08 | -3.5880 |
| 18 | 1.44 | -4.9089 | 2.62 | -3.7333 |
| 19 | 7.82 | -7.0563 | 10.19 | -4.6897 |
| 20 | 2.26 | -8.3921 | 4.96 | -5.6879 |
| 21 | 3.45 | -6.6591 | 5.48 | -4.6333 |
| 22 | 1.36 | -7.7686 | 3.94 | -5.1903 |
| 23 | 3.47 | -7.0105 | 5.74 | -4.7369 |
| 24 | 3.14 | -6.6821 | 5.18 | -4.6386 |
| 25 | 5.58 | -13.7160 | 10.14 | -9.1562 |
| 26 | -3.27 | -12.9398 | 1.82 | -7.8495 |
| 27 | 3.44 | -11.7474 | 7.55 | -7.6376 |
| 28 | 13.28 | -12.7710 | 17.45 | -8.5967 |
| 29 | 10.07 | -13.3778 | 14.75 | -8.6958 |
| 30 | 12.09 | -15.8682 | 18.11 | -9.8472 |
| 31 | 12.74 | -12.6678 | 17.98 | -7.4344 |
| 32 | 11.82 | -15.7386 | 15.28 | -12.2815 |
| 33 | 17.53 | -22.0301 | 23.90 | -15.6591 |
| 34 | 9.77 | -22.6481 | 16.48 | -15.9421 |
| 35 | 23.35 | -28.0863 | 32.76 | -18.6808 |
| 36 | 20.30 | -26.7635 | 26.18 | -20.8839 |
| MD | -10.39 | -6.64 | ||
| MAD | 10.39 | 6.64 | ||
| RMSD | 12.09 | 8.10 | ||