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 | 314.75 | -0.1536 | 314.75 | -0.1536 |
| 2 | 128.12 | 4.8207 | 128.12 | 4.8207 |
| 3 | 208.51 | -6.3891 | 208.51 | -6.3891 |
| 4 | 197.31 | 6.9051 | 197.31 | 6.9051 |
| 5 | 263.84 | 4.2403 | 263.84 | 4.2403 |
| 6 | 338.26 | 2.9583 | 338.26 | 2.9583 |
| 7 | 320.88 | 7.0835 | 320.88 | 7.0835 |
| 8 | 405.47 | 3.7718 | 405.47 | 3.7718 |
| 9 | 121.62 | 3.1168 | 121.62 | 3.1168 |
| 10 | 175.38 | -0.9179 | 175.38 | -0.9179 |
| 11 | 137.07 | -0.9268 | 137.07 | -0.9268 |
| 12 | 186.82 | -1.1763 | 186.82 | -1.1763 |
| 13 | 240.71 | -1.1877 | 240.71 | -1.1877 |
| 14 | 240.54 | 1.5361 | 240.54 | 1.5361 |
| 15 | 300.29 | 1.1915 | 300.29 | 1.1915 |
| 16 | 293.55 | -2.7907 | 293.52 | -2.8197 |
| 17 | 235.50 | -0.1889 | 235.49 | -0.2004 |
| 18 | 303.61 | 2.6962 | 303.61 | 2.6962 |
| 19 | 291.23 | -1.4208 | 291.23 | -1.4228 |
| 20 | 370.63 | -0.6760 | 370.63 | -0.6762 |
| 21 | 252.92 | -2.4658 | 252.98 | -2.4070 |
| 22 | 234.76 | 0.6555 | 234.76 | 0.6555 |
| 23 | 228.18 | 1.8152 | 228.18 | 1.8144 |
| 24 | 227.23 | -0.5890 | 227.17 | -0.6569 |
| 25 | 240.30 | 0.9993 | 240.30 | 0.9992 |
| 26 | 294.32 | -0.1416 | 294.32 | -0.1419 |
| 27 | 260.75 | -3.8360 | 260.73 | -3.8521 |
| 28 | 239.79 | -3.9235 | 239.77 | -3.9377 |
| 29 | 326.36 | 3.3698 | 326.36 | 3.3698 |
| 30 | 364.94 | 5.5730 | 364.94 | 5.5730 |
| 31 | 285.82 | 8.0914 | 285.82 | 8.0915 |
| 32 | 247.44 | 4.5866 | 247.44 | 4.5867 |
| 33 | 218.93 | 3.1901 | 218.93 | 3.1911 |
| 34 | 261.65 | -3.4309 | 261.66 | -3.4280 |
| 35 | 289.77 | -1.9258 | 289.77 | -1.9247 |
| 36 | 262.37 | 1.2145 | 262.37 | 1.2148 |
| MD | 0.99 | 0.99 | ||
| MAD | 2.78 | 2.78 | ||
| RMSD | 3.48 | 3.48 | ||