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.
| SVWN | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | -20.25 | -5.0538 |
| 2 | -8.37 | -10.2662 |
| 3 | 2.00 | -4.8025 |
| 4 | -5.26 | -12.2553 |
| 5 | -2.33 | -2.4281 |
| 6 | -0.83 | -2.2308 |
| 7 | -6.71 | -3.5124 |
| 8 | -3.53 | -2.2289 |
| 9 | -5.12 | -3.3182 |
| 10 | -22.17 | -4.6710 |
| 11 | -13.46 | -3.4625 |
| 12 | -13.39 | -4.7890 |
| 13 | -9.35 | -3.0529 |
| 14 | -9.93 | -3.6261 |
| 15 | -9.96 | -3.3563 |
| 16 | -9.45 | -3.0463 |
| 17 | -5.84 | -2.8353 |
| 18 | -8.14 | -4.2404 |
| 19 | -18.75 | -6.7457 |
| 20 | 2.39 | -2.3108 |
| 21 | -19.83 | -7.2256 |
| 22 | -17.59 | -6.4855 |
| 23 | -17.01 | -8.4084 |
| 24 | -20.03 | -7.2348 |
| 25 | -7.55 | -4.2476 |
| 26 | -8.63 | -4.7304 |
| 27 | -6.57 | -3.8745 |
| 28 | -11.49 | -5.5931 |
| 29 | -12.63 | -6.4281 |
| 30 | -8.59 | -4.3877 |
| 31 | -0.71 | -1.4101 |
| 32 | -17.65 | -6.8505 |
| 33 | -15.42 | -7.0191 |
| 34 | -0.37 | -3.0741 |
| 35 | -15.59 | -6.1928 |
| 36 | -4.14 | -4.1423 |
| 37 | -8.57 | -5.6658 |
| 38 | -34.83 | -12.3331 |
| 39 | -35.60 | -11.4951 |
| 40 | -37.69 | -12.2927 |
| 41 | -19.39 | -6.2943 |
| 42 | -13.46 | -7.0601 |
| 43 | -4.64 | -2.3408 |
| MD | -5.42 | |
| MAD | 5.42 | |
| RMSD | 6.12 | |