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.
| PWB6K | PWB6K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -16.64 | -1.4369 | -16.54 | -1.3421 |
| 2 | -0.90 | -2.8008 | -0.77 | -2.6656 |
| 3 | 5.76 | -1.0381 | 5.86 | -0.9367 |
| 4 | -1.85 | -8.8465 | -1.56 | -8.5557 |
| 5 | -0.58 | -0.6791 | -0.41 | -0.5105 |
| 6 | 0.81 | -0.5901 | 0.96 | -0.4400 |
| 7 | -3.89 | -0.6856 | -3.74 | -0.5361 |
| 8 | -1.97 | -0.6742 | -1.86 | -0.5578 |
| 9 | -2.93 | -1.1320 | -2.82 | -1.0234 |
| 10 | -19.41 | -1.9084 | -19.34 | -1.8355 |
| 11 | -11.76 | -1.7571 | -11.68 | -1.6822 |
| 12 | -10.09 | -1.4885 | -10.04 | -1.4450 |
| 13 | -7.31 | -1.0132 | -7.23 | -0.9318 |
| 14 | -7.34 | -1.0365 | -7.25 | -0.9476 |
| 15 | -7.63 | -1.0271 | -7.52 | -0.9202 |
| 16 | -7.52 | -1.1162 | -7.42 | -1.0224 |
| 17 | -3.89 | -0.8899 | -3.74 | -0.7438 |
| 18 | -4.83 | -0.9328 | -4.79 | -0.8911 |
| 19 | -14.10 | -2.1034 | -14.03 | -2.0271 |
| 20 | 3.94 | -0.7586 | 4.04 | -0.6638 |
| 21 | -14.76 | -2.1589 | -14.64 | -2.0433 |
| 22 | -12.58 | -1.4793 | -12.51 | -1.4122 |
| 23 | -10.53 | -1.9264 | -10.42 | -1.8237 |
| 24 | -14.93 | -2.1287 | -14.75 | -1.9527 |
| 25 | -4.44 | -1.1372 | -4.32 | -1.0229 |
| 26 | -5.00 | -1.1040 | -4.88 | -0.9821 |
| 27 | -4.19 | -1.4881 | -4.09 | -1.3892 |
| 28 | -7.36 | -1.4603 | -7.24 | -1.3359 |
| 29 | -7.76 | -1.5567 | -7.60 | -1.4002 |
| 30 | -5.69 | -1.4888 | -5.63 | -1.4348 |
| 31 | -0.04 | -0.7361 | -0.01 | -0.7139 |
| 32 | -12.65 | -1.8456 | -12.58 | -1.7801 |
| 33 | -10.07 | -1.6678 | -10.00 | -1.6011 |
| 34 | 1.54 | -1.1608 | 1.60 | -1.0954 |
| 35 | -11.22 | -1.8184 | -11.17 | -1.7676 |
| 36 | -0.88 | -0.8825 | -0.75 | -0.7507 |
| 37 | -4.62 | -1.7157 | -4.49 | -1.5858 |
| 38 | -26.72 | -4.2168 | -26.59 | -4.0936 |
| 39 | -28.09 | -3.9933 | -27.94 | -3.8368 |
| 40 | -29.98 | -4.5776 | -29.81 | -4.4075 |
| 41 | -15.11 | -2.0123 | -15.06 | -1.9628 |
| 42 | -9.34 | -2.9438 | -8.98 | -2.5768 |
| 43 | -3.12 | -0.8226 | -2.92 | -0.6230 |
| MD | -1.77 | -1.66 | ||
| MAD | 1.77 | 1.66 | ||
| RMSD | 2.27 | 2.16 | ||