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.
| TPSS | TPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 4.61 | -0.3950 | 5.22 | 0.2135 |
| 2 | 14.56 | -1.2447 | 16.49 | 0.6938 |
| 3 | 26.81 | -0.5921 | 29.87 | 2.4692 |
| 4 | 35.65 | -0.2466 | 39.35 | 3.4533 |
| 5 | 41.56 | -4.4428 | 49.21 | 3.2093 |
| 6 | 42.13 | -3.6699 | 49.36 | 3.5645 |
| 7 | 43.64 | -1.6646 | 49.35 | 4.0454 |
| 8 | 44.09 | -0.2086 | 48.37 | 4.0704 |
| 9 | 67.39 | -5.2119 | 78.64 | 6.0412 |
| 10 | 67.35 | -5.2471 | 78.61 | 6.0112 |
| 11 | 191.01 | -9.0942 | 217.58 | 17.4800 |
| 12 | 184.69 | -27.9061 | 221.94 | 9.3424 |
| 13 | 187.79 | -27.2059 | 223.19 | 8.1918 |
| 14 | 191.64 | -26.2623 | 225.76 | 7.8615 |
| 15 | 35.74 | 2.2401 | 36.47 | 2.9689 |
| 16 | 59.05 | 2.1494 | 60.54 | 3.6386 |
| 17 | 78.14 | 1.6369 | 80.46 | 3.9647 |
| 18 | 116.13 | -1.6741 | 123.96 | 6.1604 |
| 19 | 115.13 | 0.2323 | 120.73 | 5.8264 |
| 20 | 28.55 | 1.9478 | 29.02 | 2.4156 |
| 21 | 50.37 | 1.9699 | 51.49 | 3.0916 |
| 22 | 68.79 | 1.1947 | 71.12 | 3.5157 |
| 23 | 82.34 | -2.4598 | 87.52 | 2.7173 |
| 24 | 83.17 | -1.6315 | 89.07 | 4.2739 |
| 25 | 96.53 | -4.1660 | 104.90 | 4.1959 |
| 26 | 110.81 | -4.8892 | 121.00 | 5.3032 |
| 27 | 17.89 | -10.6115 | 20.35 | -8.1465 |
| MD | -4.72 | 4.32 | ||
| MAD | 5.56 | 4.92 | ||
| RMSD | 9.76 | 5.91 | ||