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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| BPBE | BPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -45.14 | 19.9369 | -44.95 | 20.1316 |
| 2 | -24.46 | 2.1825 | -23.84 | 2.7970 |
| 3 | -91.02 | 12.8932 | -91.01 | 12.8971 |
| 4 | -46.65 | 6.0859 | -47.26 | 5.4774 |
| 5 | -34.16 | -1.5123 | -34.03 | -1.3803 |
| 6 | -23.71 | 3.0182 | -23.79 | 2.9432 |
| 7 | -20.93 | -0.8204 | -21.20 | -1.0856 |
| 8 | -41.50 | -5.2555 | -40.99 | -4.7512 |
| 9 | -2.88 | -6.8528 | -2.92 | -6.8887 |
| 10 | -25.31 | -5.8032 | -25.47 | -5.9645 |
| 11 | -40.11 | -0.0827 | -40.53 | -0.4983 |
| 12 | -25.22 | 0.8955 | -27.70 | -1.5801 |
| 13 | -14.97 | 0.0765 | -15.00 | 0.0492 |
| 14 | -0.13 | 2.8665 | -0.13 | 2.8684 |
| 15 | -17.26 | -1.1588 | -17.27 | -1.1652 |
| 16 | -3.38 | -0.1824 | -3.42 | -0.2173 |
| 17 | -13.88 | -0.9764 | -13.85 | -0.9480 |
| 18 | -10.77 | -1.2735 | -10.76 | -1.2571 |
| 19 | -3.52 | 2.6841 | -3.55 | 2.6512 |
| 20 | -19.04 | -2.5354 | -18.54 | -2.0380 |
| 21 | -34.68 | -3.0776 | -34.68 | -3.0780 |
| 22 | 0.77 | -4.8288 | 0.81 | -4.7944 |
| 23 | -21.60 | -1.5039 | -21.46 | -1.3586 |
| 24 | 2.61 | 5.0112 | 2.61 | 5.0116 |
| 25 | -12.35 | 1.4545 | -12.30 | 1.4987 |
| 26 | -2.74 | -2.1447 | -2.74 | -2.1432 |
| 27 | -10.32 | 4.0773 | -10.35 | 4.0525 |
| 28 | -5.16 | 5.6363 | -5.66 | 5.1426 |
| 29 | -8.26 | -1.2619 | -7.78 | -0.7809 |
| 30 | -3.10 | 0.1972 | -3.09 | 0.2091 |
| MD | 0.92 | 0.86 | ||
| MAD | 3.54 | 3.52 | ||
| RMSD | 5.38 | 5.36 | ||