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.
| B3LYP | B3LYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -61.59 | 3.4921 | -61.44 | 3.6356 |
| 2 | -27.15 | -0.5134 | -26.70 | -0.0625 |
| 3 | -102.32 | 1.5865 | -102.32 | 1.5894 |
| 4 | -51.34 | 1.3968 | -51.79 | 0.9503 |
| 5 | -36.69 | -4.0350 | -36.58 | -3.9313 |
| 6 | -27.22 | -0.4947 | -27.23 | -0.4951 |
| 7 | -21.22 | -1.1093 | -21.38 | -1.2715 |
| 8 | -39.65 | -3.4141 | -39.29 | -3.0540 |
| 9 | -3.27 | -7.2375 | -3.29 | -7.2634 |
| 10 | -25.06 | -5.5532 | -25.18 | -5.6715 |
| 11 | -42.01 | -1.9771 | -42.27 | -2.2410 |
| 12 | -23.11 | 3.0051 | -24.77 | 1.3450 |
| 13 | -13.93 | 1.1175 | -13.95 | 1.0986 |
| 14 | -5.46 | -2.4573 | -5.46 | -2.4558 |
| 15 | -12.06 | 4.0383 | -12.07 | 4.0338 |
| 16 | -0.47 | 2.7325 | -0.49 | 2.7077 |
| 17 | -11.59 | 1.3058 | -11.57 | 1.3260 |
| 18 | -9.48 | 0.0249 | -9.46 | 0.0366 |
| 19 | -5.92 | 0.2753 | -5.95 | 0.2519 |
| 20 | -16.24 | 0.2629 | -15.90 | 0.5956 |
| 21 | -28.40 | 3.1964 | -28.40 | 3.1961 |
| 22 | 3.11 | -2.4939 | 3.13 | -2.4694 |
| 23 | -24.33 | -4.2282 | -24.23 | -4.1254 |
| 24 | -2.64 | -0.2386 | -2.64 | -0.2383 |
| 25 | -16.60 | -2.7960 | -16.56 | -2.7646 |
| 26 | -2.82 | -2.2186 | -2.82 | -2.2175 |
| 27 | -11.19 | 3.2068 | -11.21 | 3.1891 |
| 28 | -6.55 | 4.2496 | -6.88 | 3.9196 |
| 29 | -6.76 | 0.2380 | -6.44 | 0.5589 |
| 30 | -2.12 | 1.1808 | -2.11 | 1.1894 |
| MD | -0.25 | -0.29 | ||
| MAD | 2.34 | 2.26 | ||
| RMSD | 2.90 | 2.84 | ||