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.
| SPW92 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | -20.30 | -5.0989 |
| 2 | -8.41 | -10.3059 |
| 3 | 1.97 | -4.8254 |
| 4 | -5.29 | -12.2882 |
| 5 | -2.35 | -2.4474 |
| 6 | -0.85 | -2.2490 |
| 7 | -6.74 | -3.5449 |
| 8 | -3.55 | -2.2469 |
| 9 | -5.14 | -3.3360 |
| 10 | -22.20 | -4.7000 |
| 11 | -13.49 | -3.4943 |
| 12 | -13.42 | -4.8213 |
| 13 | -9.38 | -3.0772 |
| 14 | -9.95 | -3.6530 |
| 15 | -9.98 | -3.3819 |
| 16 | -9.47 | -3.0708 |
| 17 | -5.85 | -2.8535 |
| 18 | -8.16 | -4.2599 |
| 19 | -18.77 | -6.7718 |
| 20 | 2.38 | -2.3221 |
| 21 | -19.86 | -7.2553 |
| 22 | -17.62 | -6.5237 |
| 23 | -17.04 | -8.4447 |
| 24 | -20.07 | -7.2666 |
| 25 | -7.57 | -4.2716 |
| 26 | -8.65 | -4.7534 |
| 27 | -6.59 | -3.8934 |
| 28 | -11.52 | -5.6191 |
| 29 | -12.66 | -6.4583 |
| 30 | -8.60 | -4.4038 |
| 31 | -0.73 | -1.4267 |
| 32 | -17.68 | -6.8806 |
| 33 | -15.45 | -7.0540 |
| 34 | -0.39 | -3.0906 |
| 35 | -15.62 | -6.2184 |
| 36 | -4.17 | -4.1710 |
| 37 | -8.60 | -5.7015 |
| 38 | -34.87 | -12.3714 |
| 39 | -35.64 | -11.5372 |
| 40 | -37.73 | -12.3298 |
| 41 | -19.42 | -6.3244 |
| 42 | -13.49 | -7.0931 |
| 43 | -4.66 | -2.3595 |
| MD | -5.45 | |
| MAD | 5.45 | |
| RMSD | 6.15 | |