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.
| TPSSh | TPSSh-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 313.85 | -1.0455 | 313.85 | -1.0455 |
| 2 | 126.73 | 3.4322 | 126.73 | 3.4322 |
| 3 | 208.81 | -6.0942 | 208.81 | -6.0942 |
| 4 | 201.74 | 11.3356 | 201.74 | 11.3356 |
| 5 | 264.16 | 4.5573 | 264.16 | 4.5573 |
| 6 | 338.13 | 2.8271 | 338.13 | 2.8271 |
| 7 | 321.48 | 7.6775 | 321.48 | 7.6775 |
| 8 | 400.30 | -1.3990 | 400.30 | -1.3990 |
| 9 | 119.10 | 0.5951 | 119.10 | 0.5951 |
| 10 | 173.82 | -2.4824 | 173.82 | -2.4824 |
| 11 | 141.99 | 3.9950 | 141.99 | 3.9950 |
| 12 | 189.56 | 1.5572 | 189.56 | 1.5572 |
| 13 | 242.57 | 0.6741 | 242.57 | 0.6741 |
| 14 | 240.73 | 1.7256 | 240.73 | 1.7256 |
| 15 | 298.47 | -0.6314 | 298.47 | -0.6314 |
| 16 | 290.15 | -6.1892 | 290.11 | -6.2333 |
| 17 | 230.05 | -5.6441 | 230.03 | -5.6613 |
| 18 | 298.61 | -2.3118 | 298.61 | -2.3118 |
| 19 | 285.76 | -6.8851 | 285.76 | -6.8882 |
| 20 | 365.45 | -5.8588 | 365.45 | -5.8591 |
| 21 | 252.00 | -3.3906 | 252.07 | -3.3129 |
| 22 | 236.83 | 2.7225 | 236.83 | 2.7225 |
| 23 | 230.54 | 4.1758 | 230.54 | 4.1745 |
| 24 | 223.78 | -4.0374 | 223.68 | -4.1454 |
| 25 | 238.28 | -1.0195 | 238.28 | -1.0196 |
| 26 | 291.72 | -2.7387 | 291.72 | -2.7390 |
| 27 | 256.34 | -8.2476 | 256.32 | -8.2691 |
| 28 | 235.45 | -8.2580 | 235.42 | -8.2849 |
| 29 | 320.69 | -2.2984 | 320.69 | -2.2983 |
| 30 | 357.77 | -1.5943 | 357.77 | -1.5943 |
| 31 | 283.45 | 5.7197 | 283.45 | 5.7199 |
| 32 | 245.98 | 3.1262 | 245.98 | 3.1263 |
| 33 | 219.34 | 3.6018 | 219.34 | 3.6032 |
| 34 | 258.98 | -6.0998 | 258.99 | -6.0955 |
| 35 | 286.13 | -5.5687 | 286.13 | -5.5672 |
| 36 | 258.93 | -2.2242 | 258.93 | -2.2238 |
| MD | -0.73 | -0.73 | ||
| MAD | 3.94 | 3.94 | ||
| RMSD | 4.68 | 4.68 | ||