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.
| PBEsol | PBEsol-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 7.63 | -10.5073 | 7.50 | -10.6360 |
| 2 | 43.11 | -40.1051 | 42.93 | -40.2855 |
| 3 | 25.01 | -17.1736 | 24.97 | -17.2071 |
| 4 | 25.01 | -17.1736 | 24.97 | -17.2071 |
| 5 | 6.69 | -11.3113 | 6.66 | -11.3388 |
| 6 | 6.69 | -11.3113 | 6.66 | -11.3388 |
| 7 | 17.32 | -13.0592 | 17.10 | -13.2781 |
| 8 | 37.82 | -19.1976 | 37.44 | -19.5790 |
| 9 | -10.89 | -13.1641 | -10.98 | -13.2475 |
| 10 | 75.49 | -30.6919 | 75.40 | -30.7764 |
| 11 | -6.48 | -13.9083 | -7.02 | -14.4482 |
| 12 | 40.42 | -19.7457 | 40.05 | -20.1246 |
| 13 | -11.57 | -11.2262 | -11.93 | -11.5935 |
| 14 | -11.57 | -11.2262 | -11.93 | -11.5935 |
| 15 | 5.98 | -7.4001 | 6.07 | -7.3135 |
| 16 | 5.98 | -7.4001 | 6.07 | -7.3135 |
| 17 | -5.48 | -8.5755 | -6.07 | -9.1683 |
| 18 | -5.48 | -8.5755 | -6.07 | -9.1683 |
| 19 | 6.62 | -6.9936 | 6.61 | -6.9990 |
| 20 | 6.62 | -6.9936 | 6.61 | -6.9990 |
| 21 | -23.09 | -10.5494 | -23.56 | -11.0248 |
| 22 | 11.87 | -8.2361 | 11.36 | -8.7488 |
| 23 | -1.61 | -4.4960 | -1.59 | -4.4791 |
| 24 | 21.96 | -7.6645 | 21.97 | -7.6487 |
| 25 | -14.73 | -11.9457 | -15.20 | -12.4221 |
| 26 | 6.38 | -10.9469 | 5.97 | -11.3631 |
| 27 | 1.61 | -9.3483 | 1.61 | -9.3469 |
| 28 | 45.85 | -1.3506 | 45.72 | -1.4828 |
| 29 | 2.25 | -12.4413 | 2.21 | -12.4813 |
| 30 | 9.13 | -1.5891 | 9.10 | -1.6198 |
| 31 | -3.93 | -7.1050 | -4.08 | -7.2511 |
| 32 | 25.09 | 2.4072 | 24.98 | 2.3038 |
| 33 | -1.98 | -3.7034 | -2.24 | -3.9637 |
| 34 | 40.35 | -1.4005 | 40.19 | -1.5625 |
| 35 | -1.40 | -8.2473 | -2.21 | -9.0625 |
| 36 | 32.02 | -0.9512 | 31.86 | -1.1148 |
| 37 | 44.64 | -3.5161 | 44.67 | -3.4857 |
| 38 | 30.24 | -2.8713 | 30.26 | -2.8477 |
| 39 | -0.18 | -5.8751 | -0.24 | -5.9380 |
| 40 | -5.30 | -13.9997 | -5.36 | -14.0631 |
| 41 | -10.87 | -15.9731 | -10.98 | -16.0839 |
| 42 | 13.16 | -8.0362 | 13.05 | -8.1453 |
| 43 | -0.03 | -12.1268 | -0.22 | -12.3201 |
| 44 | 7.81 | -7.4901 | 7.63 | -7.6744 |
| 45 | -9.85 | -16.5495 | -10.20 | -16.9008 |
| 46 | 6.35 | -13.2494 | 5.99 | -13.6080 |
| 47 | 1.19 | -8.4108 | 1.17 | -8.4288 |
| 48 | 1.19 | -8.4108 | 1.17 | -8.4288 |
| 49 | -16.41 | -19.6079 | -16.73 | -19.9279 |
| 50 | -4.82 | -17.5247 | -5.15 | -17.8489 |
| 51 | -8.62 | -10.3214 | -9.01 | -10.7147 |
| 52 | -5.91 | -13.8093 | -6.29 | -14.1941 |
| 53 | -13.29 | -16.6863 | -13.78 | -17.1817 |
| 54 | 8.59 | -11.3074 | 7.97 | -11.9256 |
| 55 | -16.21 | -18.0093 | -16.32 | -18.1190 |
| 56 | 25.91 | -7.4928 | 25.80 | -7.6024 |
| 57 | -3.67 | -17.3663 | -3.91 | -17.6139 |
| 58 | -4.00 | -12.1009 | -4.26 | -12.3573 |
| 59 | -3.64 | -6.7413 | -3.78 | -6.8754 |
| 60 | 14.47 | -8.7256 | 14.30 | -8.8969 |
| 61 | 1.71 | -8.9868 | 1.64 | -9.0623 |
| 62 | -5.79 | -18.8890 | -5.86 | -18.9646 |
| 63 | -3.04 | -6.5380 | -3.19 | -6.6852 |
| 64 | 4.82 | -12.4827 | 4.66 | -12.6413 |
| 65 | -14.55 | -24.3509 | -14.61 | -24.4054 |
| 66 | -12.17 | -22.5733 | -12.23 | -22.6282 |
| 67 | -3.15 | -11.1490 | -3.49 | -11.4902 |
| 68 | 7.37 | -15.0265 | 7.04 | -15.3613 |
| 69 | -0.77 | -8.2665 | -1.35 | -8.8523 |
| 70 | 4.08 | -14.2228 | 3.61 | -14.6867 |
| 71 | -3.14 | -13.5420 | -3.72 | -14.1238 |
| 72 | 7.15 | -10.2464 | 6.45 | -10.9468 |
| 73 | -0.01 | -14.5058 | -0.43 | -14.9275 |
| 74 | 4.61 | -13.1890 | 4.19 | -13.6138 |
| 75 | 27.35 | -11.0469 | 27.30 | -11.1011 |
| 76 | 27.35 | -11.0469 | 27.30 | -11.1011 |
| MD | -11.52 | -11.75 | ||
| MAD | 11.58 | 11.81 | ||
| RMSD | 13.23 | 13.44 | ||