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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| OLYP | OLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.55 | -2.4599 | 4.50 | -0.5137 |
| 2 | 7.37 | -8.4266 | 14.05 | -1.7512 |
| 3 | 15.28 | -12.1190 | 24.30 | -3.1010 |
| 4 | 20.91 | -14.9865 | 31.63 | -4.2703 |
| 5 | 20.63 | -25.3716 | 41.59 | -4.4085 |
| 6 | 21.58 | -24.2235 | 41.01 | -4.7937 |
| 7 | 24.34 | -20.9600 | 40.30 | -5.0003 |
| 8 | 26.30 | -17.9954 | 38.80 | -5.5019 |
| 9 | 35.58 | -37.0205 | 65.11 | -7.4876 |
| 10 | 35.51 | -37.0851 | 65.04 | -7.5571 |
| 11 | 108.14 | -91.9572 | 177.76 | -22.3437 |
| 12 | 92.17 | -120.4302 | 185.64 | -26.9563 |
| 13 | 96.83 | -118.1690 | 185.37 | -29.6250 |
| 14 | 100.72 | -117.1840 | 186.60 | -31.2957 |
| 15 | 32.46 | -1.0369 | 34.95 | 1.4548 |
| 16 | 52.22 | -4.6787 | 56.85 | -0.0451 |
| 17 | 68.35 | -8.1472 | 75.09 | -1.4103 |
| 18 | 92.77 | -25.0263 | 114.07 | -3.7315 |
| 19 | 95.97 | -18.9316 | 111.36 | -3.5399 |
| 20 | 24.49 | -2.1085 | 26.18 | -0.4211 |
| 21 | 42.43 | -5.9680 | 46.08 | -2.3236 |
| 22 | 57.51 | -10.0919 | 63.96 | -3.6448 |
| 23 | 66.27 | -18.5285 | 79.65 | -5.1542 |
| 24 | 64.53 | -20.2678 | 80.23 | -4.5705 |
| 25 | 72.19 | -28.5077 | 95.20 | -5.4961 |
| 26 | 81.78 | -33.9192 | 109.15 | -6.5509 |
| 27 | 20.02 | -8.4755 | 26.49 | -2.0146 |
| MD | -30.89 | -7.11 | ||
| MAD | 30.89 | 7.22 | ||
| RMSD | 47.08 | 11.38 | ||