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. J. Chem. Theory Comput. 2011, 7, 291-309.
| PW6B95 | PW6B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.24 | -1.0456 | 1.18 | -0.1139 |
| 2 | 2.26 | -0.1565 | 2.83 | 0.4082 |
| 3 | 0.61 | -0.7947 | 1.39 | -0.0121 |
| 4 | 0.23 | -0.6207 | 0.85 | -0.0035 |
| 5 | 0.27 | -0.8890 | 1.03 | -0.1323 |
| 6 | 0.34 | -1.0830 | 1.09 | -0.3345 |
| 7 | 0.46 | -0.2293 | 0.77 | 0.0769 |
| 8 | 0.41 | -0.9145 | 1.37 | 0.0544 |
| 9 | -0.05 | -0.7279 | 0.58 | -0.0991 |
| 10 | 0.11 | -0.3328 | 0.34 | -0.1046 |
| 11 | 0.13 | -0.6655 | 0.87 | 0.0666 |
| 12 | 0.18 | -0.8633 | 1.14 | 0.1010 |
| 13 | 0.17 | -1.1183 | 1.37 | 0.0805 |
| 14 | -0.01 | -0.7058 | 0.69 | -0.0070 |
| 15 | 0.34 | -0.9551 | 1.12 | -0.1759 |
| 16 | 1.26 | -0.4399 | 1.57 | -0.1317 |
| 17 | 0.47 | -0.6682 | 0.94 | -0.1963 |
| 18 | 1.46 | -0.7357 | 1.99 | -0.2118 |
| 19 | 1.25 | -0.8169 | 1.88 | -0.1882 |
| 20 | 0.69 | -0.9537 | 1.41 | -0.2263 |
| 21 | 2.45 | -0.3455 | 3.01 | 0.2109 |
| 22 | -0.22 | -0.8046 | 0.43 | -0.1470 |
| 23 | 0.51 | -0.1676 | 0.81 | 0.1301 |
| 24 | -0.01 | -0.5106 | 0.46 | -0.0445 |
| 25 | 0.56 | -0.6825 | 1.17 | -0.0736 |
| 26 | 0.49 | -0.7514 | 1.17 | -0.0714 |
| 27 | 0.07 | -0.7713 | 0.76 | -0.0758 |
| 28 | 2.99 | -0.3004 | 3.58 | 0.2941 |
| MD | -0.68 | -0.03 | ||
| MAD | 0.68 | 0.13 | ||
| RMSD | 0.73 | 0.17 | ||