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. J. Chem. Theory Comput. 2011, 7, 291-309.
| PW6B95 | PW6B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 4.71 | -0.3018 | 5.04 | 0.0270 |
| 2 | 14.70 | -1.0976 | 15.75 | -0.0502 |
| 3 | 25.74 | -1.6559 | 27.30 | -0.0985 |
| 4 | 34.04 | -1.8614 | 36.07 | 0.1653 |
| 5 | 42.07 | -3.9350 | 45.99 | -0.0104 |
| 6 | 42.09 | -3.7135 | 45.65 | -0.1455 |
| 7 | 42.21 | -3.0913 | 45.19 | -0.1087 |
| 8 | 42.22 | -2.0756 | 44.64 | 0.3405 |
| 9 | 66.06 | -6.5440 | 71.77 | -0.8265 |
| 10 | 65.97 | -6.6337 | 71.69 | -0.9077 |
| 11 | 182.52 | -17.5813 | 197.89 | -2.2131 |
| 12 | 184.45 | -28.1465 | 203.76 | -8.8428 |
| 13 | 185.52 | -29.4754 | 204.51 | -10.4866 |
| 14 | 187.95 | -29.9524 | 206.53 | -11.3734 |
| 15 | 34.47 | 0.9743 | 34.80 | 1.3034 |
| 16 | 57.58 | 0.6803 | 58.30 | 1.4049 |
| 17 | 76.68 | 0.1839 | 77.88 | 1.3822 |
| 18 | 114.35 | -3.4473 | 118.60 | 0.8032 |
| 19 | 113.02 | -1.8787 | 116.07 | 1.1670 |
| 20 | 26.92 | 0.3199 | 27.16 | 0.5551 |
| 21 | 48.51 | 0.1062 | 49.09 | 0.6902 |
| 22 | 66.72 | -0.8820 | 67.91 | 0.3139 |
| 23 | 82.13 | -2.6695 | 84.70 | -0.1022 |
| 24 | 82.59 | -2.2118 | 85.37 | 0.5716 |
| 25 | 97.16 | -3.5441 | 101.36 | 0.6587 |
| 26 | 110.58 | -5.1171 | 115.67 | -0.0263 |
| 27 | 27.12 | -1.3807 | 28.27 | -0.2277 |
| MD | -5.74 | -0.96 | ||
| MAD | 5.91 | 1.66 | ||
| RMSD | 10.67 | 3.51 | ||