All results were obtained with the aug-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.
| PBEsol | PBEsol-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 5.95 | 0.9389 | 6.27 | 1.2588 |
| 2 | 19.30 | 3.5033 | 20.28 | 4.4774 |
| 3 | 34.55 | 7.1541 | 36.16 | 8.7640 |
| 4 | 45.50 | 9.6036 | 47.59 | 11.6870 |
| 5 | 55.63 | 9.6301 | 59.64 | 13.6442 |
| 6 | 55.95 | 10.1470 | 59.67 | 13.8712 |
| 7 | 56.59 | 11.2948 | 59.69 | 14.3865 |
| 8 | 56.00 | 11.6984 | 58.41 | 14.1055 |
| 9 | 88.91 | 16.3147 | 95.08 | 22.4780 |
| 10 | 88.91 | 16.3057 | 95.06 | 22.4636 |
| 11 | 246.43 | 46.3323 | 262.52 | 62.4197 |
| 12 | 246.88 | 34.2774 | 267.60 | 54.9965 |
| 13 | 248.76 | 33.7650 | 268.89 | 53.8949 |
| 14 | 252.36 | 34.4569 | 272.04 | 54.1398 |
| 15 | 39.80 | 6.2988 | 40.14 | 6.6413 |
| 16 | 64.96 | 8.0635 | 65.73 | 8.8293 |
| 17 | 85.50 | 8.9953 | 86.76 | 10.2584 |
| 18 | 132.58 | 14.7792 | 137.03 | 19.2287 |
| 19 | 129.87 | 14.9680 | 133.04 | 18.1436 |
| 20 | 32.77 | 6.1714 | 32.98 | 6.3782 |
| 21 | 56.51 | 8.1108 | 57.06 | 8.6629 |
| 22 | 76.81 | 9.2134 | 78.06 | 10.4578 |
| 23 | 93.07 | 8.2729 | 95.56 | 10.7628 |
| 24 | 96.17 | 11.3737 | 98.96 | 14.1555 |
| 25 | 112.60 | 11.9011 | 116.66 | 15.9592 |
| 26 | 130.19 | 14.4852 | 135.38 | 19.6808 |
| 27 | 11.60 | -16.9009 | 12.75 | -15.7477 |
| MD | 13.01 | 18.00 | ||
| MAD | 14.26 | 19.17 | ||
| RMSD | 17.69 | 25.20 | ||