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.
| MPW1B95 | MPW1B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 4.57 | -0.4368 | 4.97 | -0.0410 |
| 2 | 14.45 | -1.3461 | 15.73 | -0.0652 |
| 3 | 25.45 | -1.9473 | 27.30 | -0.1030 |
| 4 | 33.67 | -2.2313 | 36.01 | 0.1062 |
| 5 | 41.29 | -4.7067 | 45.91 | -0.0929 |
| 6 | 41.39 | -4.4086 | 45.59 | -0.2056 |
| 7 | 41.64 | -3.6576 | 45.12 | -0.1771 |
| 8 | 41.79 | -2.5133 | 44.59 | 0.2936 |
| 9 | 65.06 | -7.5392 | 71.62 | -0.9760 |
| 10 | 64.98 | -7.6178 | 71.55 | -1.0465 |
| 11 | 179.92 | -20.1805 | 197.03 | -3.0725 |
| 12 | 181.19 | -31.4055 | 203.18 | -9.4209 |
| 13 | 182.33 | -32.6658 | 203.86 | -11.1392 |
| 14 | 184.95 | -32.9463 | 205.90 | -12.0009 |
| 15 | 34.65 | 1.1536 | 35.05 | 1.5495 |
| 16 | 57.71 | 0.8088 | 58.56 | 1.6595 |
| 17 | 76.71 | 0.2051 | 78.09 | 1.5925 |
| 18 | 113.71 | -4.0879 | 118.53 | 0.7336 |
| 19 | 112.72 | -2.1847 | 116.20 | 1.2970 |
| 20 | 27.17 | 0.5709 | 27.47 | 0.8678 |
| 21 | 48.72 | 0.3178 | 49.42 | 1.0220 |
| 22 | 66.85 | -0.7480 | 68.24 | 0.6381 |
| 23 | 81.99 | -2.8117 | 85.09 | 0.2880 |
| 24 | 82.52 | -2.2837 | 85.91 | 1.1081 |
| 25 | 96.91 | -3.7899 | 102.01 | 1.3121 |
| 26 | 110.17 | -5.5339 | 116.19 | 0.4930 |
| 27 | 25.89 | -2.6128 | 27.35 | -1.1509 |
| MD | -6.47 | -0.98 | ||
| MAD | 6.69 | 1.94 | ||
| RMSD | 11.90 | 3.78 | ||