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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| oPWLYP | oPWLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.98 | -4.6011 | -2.94 | -4.5571 |
| 2 | 24.08 | 2.1965 | 23.83 | 1.9455 |
| 3 | 10.31 | 3.1090 | 10.29 | 3.0930 |
| 4 | 1.20 | 0.2134 | 0.82 | -0.1696 |
| 5 | 0.27 | -0.6560 | 0.96 | 0.0330 |
| 6 | 3.29 | 0.6655 | 2.83 | 0.2085 |
| 7 | 16.78 | 5.6322 | 16.59 | 5.4412 |
| 8 | 18.92 | -3.9820 | 18.90 | -4.0020 |
| 9 | 8.72 | 1.7751 | 8.39 | 1.4521 |
| 10 | 0.91 | -2.6723 | 3.16 | -0.4183 |
| 11 | -7.52 | -9.4279 | 0.78 | -1.1279 |
| 12 | 57.65 | 10.6973 | 56.87 | 9.9193 |
| 13 | 38.04 | 2.0025 | 36.74 | 0.7025 |
| 14 | 24.16 | -0.0444 | 24.09 | -0.1054 |
| 15 | 7.20 | -0.0618 | 7.21 | -0.0548 |
| 16 | 13.57 | 2.7621 | 13.59 | 2.7781 |
| 17 | 24.80 | -2.1761 | 25.41 | -1.5731 |
| 18 | 10.89 | -0.2746 | 10.60 | -0.5606 |
| 19 | 3.60 | -1.0010 | 3.58 | -1.0180 |
| 20 | 17.43 | -2.7969 | 17.36 | -2.8689 |
| 21 | 1.19 | 0.2532 | 1.01 | 0.0722 |
| 22 | 3.83 | 0.5984 | 4.08 | 0.8514 |
| 23 | 4.41 | -0.8492 | 4.75 | -0.5122 |
| 24 | 10.23 | -2.2949 | 10.33 | -2.1939 |
| 25 | 28.11 | 1.6242 | 28.23 | 1.7442 |
| 26 | 15.19 | -2.9739 | 15.04 | -3.1179 |
| 27 | 56.42 | -7.7455 | 57.40 | -6.7705 |
| 28 | 34.27 | 3.0452 | 34.16 | 2.9412 |
| 29 | 6.53 | -5.3695 | 6.37 | -5.5315 |
| 30 | 8.99 | -0.5131 | 8.60 | -0.9041 |
| 31 | 8.94 | -5.1146 | 10.00 | -4.0536 |
| 32 | 1.23 | -5.8666 | 1.47 | -5.6316 |
| 33 | 9.69 | 4.0670 | 8.48 | 2.8560 |
| 34 | 7.26 | 0.0031 | 7.50 | 0.2371 |
| MD | -0.58 | -0.32 | ||
| MAD | 2.85 | 2.34 | ||
| RMSD | 3.90 | 3.27 | ||
| max | 10.70 | 9.92 | ||
| min | -9.43 | -6.77 | ||