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.
| BLYP | BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 31.63 | 2.4293 | 31.63 | 2.4293 |
| 2 | 42.23 | 8.5255 | 42.23 | 8.5255 |
| 3 | 84.78 | 6.3776 | 84.78 | 6.3776 |
| 4 | 28.87 | -3.2292 | 28.87 | -3.2292 |
| 5 | 21.80 | 4.5005 | 21.80 | 4.5005 |
| 6 | 49.31 | 1.3106 | 49.31 | 1.3106 |
| 7 | 82.48 | -1.0177 | 82.48 | -1.0177 |
| 8 | 30.77 | 2.8727 | 30.77 | 2.8727 |
| 9 | 18.22 | 4.8189 | 18.19 | 4.7888 |
| 10 | 2.63 | 1.4279 | 2.60 | 1.3963 |
| 11 | 14.49 | 6.1851 | 14.49 | 6.1851 |
| 12 | 19.42 | 2.6234 | 19.42 | 2.6226 |
| 13 | 45.29 | 3.5925 | 45.29 | 3.5925 |
| 14 | 26.72 | -2.5804 | 26.72 | -2.5801 |
| 15 | 24.12 | -0.9765 | 24.14 | -0.9634 |
| 16 | 29.90 | -1.5037 | 29.81 | -1.5891 |
| 17 | 24.58 | 1.0837 | 24.58 | 1.0838 |
| 18 | 27.50 | -1.2998 | 27.50 | -1.2956 |
| 19 | 51.87 | -2.3344 | 51.87 | -2.3344 |
| 20 | 12.05 | 2.5518 | 12.05 | 2.5529 |
| 21 | 6.21 | 6.4133 | 6.21 | 6.4141 |
| 22 | 86.72 | -2.7829 | 86.72 | -2.7829 |
| 23 | 25.48 | 0.5820 | 25.48 | 0.5831 |
| 24 | 34.63 | -3.3663 | 34.64 | -3.3615 |
| 25 | 62.31 | 7.6131 | 62.49 | 7.7877 |
| MD | 1.75 | 1.75 | ||
| MAD | 3.28 | 3.29 | ||
| RMSD | 3.94 | 3.95 | ||