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.
| oTPSS | oTPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 4.10 | -0.9100 | 4.88 | -0.1284 |
| 2 | 12.77 | -3.0269 | 15.30 | -0.5042 |
| 3 | 24.02 | -3.3839 | 27.85 | 0.4484 |
| 4 | 32.21 | -3.6883 | 36.81 | 0.9104 |
| 5 | 36.12 | -9.8819 | 45.75 | -0.2507 |
| 6 | 36.90 | -8.8970 | 45.94 | 0.1440 |
| 7 | 38.92 | -6.3756 | 46.04 | 0.7397 |
| 8 | 40.02 | -4.2839 | 45.36 | 1.0562 |
| 9 | 59.31 | -13.2915 | 73.19 | 0.5881 |
| 10 | 59.26 | -13.3372 | 73.16 | 0.5555 |
| 11 | 171.19 | -28.9084 | 203.60 | 3.5028 |
| 12 | 160.91 | -51.6867 | 206.64 | -5.9586 |
| 13 | 164.79 | -50.2060 | 208.17 | -6.8267 |
| 14 | 169.13 | -48.7732 | 210.90 | -7.0022 |
| 15 | 35.12 | 1.6171 | 36.03 | 2.5311 |
| 16 | 57.92 | 1.0193 | 59.76 | 2.8619 |
| 17 | 76.42 | -0.0803 | 79.29 | 2.7857 |
| 18 | 110.70 | -7.1032 | 120.38 | 2.5811 |
| 19 | 110.92 | -3.9775 | 117.84 | 2.9407 |
| 20 | 27.31 | 0.7141 | 27.93 | 1.3281 |
| 21 | 48.52 | 0.1184 | 49.95 | 1.5483 |
| 22 | 66.26 | -1.3391 | 69.16 | 1.5565 |
| 23 | 78.69 | -6.1119 | 85.29 | 0.4862 |
| 24 | 78.78 | -6.0241 | 86.26 | 1.4604 |
| 25 | 90.84 | -9.8607 | 101.54 | 0.8410 |
| 26 | 103.85 | -11.8515 | 116.66 | 0.9579 |
| 27 | 18.52 | -9.9822 | 21.74 | -6.7552 |
| MD | -11.09 | 0.09 | ||
| MAD | 11.35 | 2.12 | ||
| RMSD | 18.77 | 2.99 | ||