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.
| TPSSh | TPSSh-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 4.62 | -0.3881 | 5.22 | 0.2093 |
| 2 | 14.50 | -1.2992 | 16.38 | 0.5827 |
| 3 | 26.61 | -0.7917 | 29.59 | 2.1940 |
| 4 | 35.41 | -0.4944 | 39.05 | 3.1537 |
| 5 | 41.42 | -4.5775 | 48.82 | 2.8190 |
| 6 | 41.95 | -3.8537 | 48.90 | 3.1026 |
| 7 | 43.35 | -1.9467 | 48.92 | 3.6187 |
| 8 | 43.84 | -0.4625 | 48.06 | 3.7561 |
| 9 | 66.98 | -5.6205 | 77.90 | 5.3007 |
| 10 | 66.95 | -5.6531 | 77.87 | 5.2663 |
| 11 | 189.37 | -10.7338 | 215.58 | 15.4794 |
| 12 | 184.07 | -28.5287 | 220.17 | 7.5705 |
| 13 | 187.01 | -27.9925 | 221.44 | 6.4407 |
| 14 | 190.64 | -27.2610 | 223.89 | 5.9949 |
| 15 | 35.55 | 2.0538 | 36.24 | 2.7386 |
| 16 | 58.96 | 2.0559 | 60.39 | 3.4898 |
| 17 | 78.13 | 1.6310 | 80.40 | 3.8995 |
| 18 | 115.88 | -1.9247 | 123.52 | 5.7242 |
| 19 | 114.99 | 0.0883 | 120.47 | 5.5656 |
| 20 | 28.09 | 1.4909 | 28.53 | 1.9315 |
| 21 | 49.93 | 1.5345 | 51.01 | 2.6069 |
| 22 | 68.34 | 0.7437 | 70.59 | 2.9890 |
| 23 | 82.20 | -2.6012 | 87.10 | 2.2998 |
| 24 | 82.78 | -2.0193 | 88.38 | 3.5766 |
| 25 | 96.26 | -4.4406 | 104.23 | 3.5333 |
| 26 | 110.42 | -5.2827 | 120.20 | 4.5032 |
| 27 | 19.67 | -8.8336 | 22.04 | -6.4558 |
| MD | -5.00 | 3.77 | ||
| MAD | 5.71 | 4.25 | ||
| RMSD | 10.03 | 5.09 | ||