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.
| TPSS0 | TPSS0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -1.45 | -3.0736 | -1.44 | -3.0557 |
| 2 | 19.35 | -2.5316 | 19.24 | -2.6430 |
| 3 | 4.23 | -2.9680 | 4.27 | -2.9349 |
| 4 | 1.16 | 0.1657 | 1.00 | 0.0065 |
| 5 | 0.37 | -0.5599 | 0.76 | -0.1690 |
| 6 | 3.20 | 0.5754 | 2.88 | 0.2625 |
| 7 | 9.43 | -1.7159 | 9.32 | -1.8306 |
| 8 | 20.56 | -2.3381 | 20.73 | -2.1683 |
| 9 | 8.08 | 1.1385 | 7.79 | 0.8526 |
| 10 | 1.09 | -2.4900 | 2.38 | -1.2004 |
| 11 | -5.96 | -7.8709 | -1.61 | -3.5220 |
| 12 | 49.83 | 2.8828 | 49.25 | 2.3001 |
| 13 | 40.45 | 4.4080 | 39.72 | 3.6814 |
| 14 | 23.06 | -1.1446 | 22.99 | -1.2085 |
| 15 | 6.75 | -0.5057 | 6.91 | -0.3538 |
| 16 | 7.83 | -2.9768 | 7.85 | -2.9612 |
| 17 | 24.98 | -1.9958 | 25.52 | -1.4597 |
| 18 | 12.26 | 1.0969 | 12.01 | 0.8505 |
| 19 | 4.52 | -0.0836 | 4.53 | -0.0657 |
| 20 | 18.36 | -1.8697 | 18.28 | -1.9504 |
| 21 | 1.10 | 0.1578 | 0.98 | 0.0433 |
| 22 | 2.54 | -0.6933 | 2.63 | -0.5991 |
| 23 | 4.18 | -1.0824 | 4.34 | -0.9152 |
| 24 | 9.58 | -2.9398 | 9.65 | -2.8694 |
| 25 | 22.90 | -3.5929 | 22.98 | -3.5141 |
| 26 | 14.87 | -3.2871 | 14.78 | -3.3751 |
| 27 | 60.60 | -3.5695 | 61.10 | -3.0703 |
| 28 | 28.29 | -2.9326 | 28.34 | -2.8752 |
| 29 | 14.02 | 2.1152 | 13.98 | 2.0840 |
| 30 | 8.86 | -0.6375 | 8.69 | -0.8116 |
| 31 | 16.17 | 2.1188 | 16.56 | 2.5099 |
| 32 | 8.39 | 1.2874 | 8.26 | 1.1619 |
| 33 | 8.82 | 3.1968 | 7.62 | 2.0041 |
| 34 | 7.19 | -0.0733 | 7.22 | -0.0436 |
| MD | -0.93 | -0.82 | ||
| MAD | 2.06 | 1.75 | ||
| RMSD | 2.58 | 2.11 | ||