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.
| PWPB95 | PWPB95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -15.80 | -0.5996 | -15.67 | -0.4750 |
| 2 | 0.11 | -1.7920 | 0.29 | -1.6140 |
| 3 | 5.91 | -0.8856 | 6.05 | -0.7523 |
| 4 | -1.96 | -8.9628 | -1.59 | -8.5851 |
| 5 | -0.70 | -0.7985 | -0.48 | -0.5763 |
| 6 | 0.66 | -0.7396 | 0.86 | -0.5425 |
| 7 | -4.12 | -0.9234 | -3.93 | -0.7275 |
| 8 | -2.14 | -0.8391 | -1.99 | -0.6862 |
| 9 | -2.76 | -0.9567 | -2.61 | -0.8126 |
| 10 | -18.41 | -0.9083 | -18.31 | -0.8101 |
| 11 | -10.71 | -0.7146 | -10.61 | -0.6148 |
| 12 | -9.38 | -0.7751 | -9.32 | -0.7161 |
| 13 | -7.25 | -0.9549 | -7.15 | -0.8456 |
| 14 | -7.36 | -1.0648 | -7.25 | -0.9503 |
| 15 | -7.50 | -0.9039 | -7.37 | -0.7658 |
| 16 | -7.33 | -0.9345 | -7.21 | -0.8093 |
| 17 | -3.84 | -0.8387 | -3.65 | -0.6465 |
| 18 | -4.72 | -0.8247 | -4.67 | -0.7683 |
| 19 | -14.00 | -1.9993 | -13.90 | -1.8985 |
| 20 | 4.15 | -0.5506 | 4.27 | -0.4259 |
| 21 | -14.76 | -2.1606 | -14.61 | -2.0077 |
| 22 | -12.59 | -1.4853 | -12.50 | -1.3958 |
| 23 | -10.70 | -2.1044 | -10.57 | -1.9686 |
| 24 | -15.01 | -2.2095 | -14.78 | -1.9775 |
| 25 | -4.26 | -0.9606 | -4.11 | -0.8104 |
| 26 | -4.86 | -0.9559 | -4.69 | -0.7938 |
| 27 | -3.98 | -1.2848 | -3.85 | -1.1538 |
| 28 | -7.20 | -1.2961 | -7.03 | -1.1325 |
| 29 | -7.69 | -1.4877 | -7.48 | -1.2826 |
| 30 | -5.33 | -1.1333 | -5.26 | -1.0611 |
| 31 | 0.07 | -0.6341 | 0.10 | -0.6017 |
| 32 | -12.73 | -1.9337 | -12.65 | -1.8457 |
| 33 | -10.12 | -1.7200 | -10.03 | -1.6309 |
| 34 | 1.76 | -0.9407 | 1.85 | -0.8535 |
| 35 | -11.21 | -1.8057 | -11.14 | -1.7374 |
| 36 | -1.08 | -1.0841 | -0.91 | -0.9096 |
| 37 | -4.47 | -1.5662 | -4.30 | -1.3951 |
| 38 | -26.02 | -3.5219 | -25.86 | -3.3603 |
| 39 | -27.90 | -3.7968 | -27.69 | -3.5908 |
| 40 | -29.54 | -4.1410 | -29.32 | -3.9175 |
| 41 | -14.34 | -1.2437 | -14.28 | -1.1776 |
| 42 | -8.84 | -2.4438 | -8.37 | -1.9680 |
| 43 | -3.08 | -0.7750 | -2.81 | -0.5117 |
| MD | -1.57 | -1.42 | ||
| MAD | 1.57 | 1.42 | ||
| RMSD | 2.11 | 1.97 | ||