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.
| BLYP | BLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 81.44 | 24.0025 | 81.44 | 24.0035 |
| 2 | 45.48 | 10.1353 | 47.85 | 12.5063 |
| 3 | 55.76 | 18.5091 | 57.28 | 20.0281 |
| 4 | 36.74 | 1.4640 | 42.62 | 7.3370 |
| 5 | 23.79 | 1.2233 | 26.34 | 3.7693 |
| 6 | 19.34 | 20.3461 | 18.83 | 19.8371 |
| 7 | 2.11 | 1.0267 | 3.13 | 2.0477 |
| 8 | 0.29 | -9.2109 | 9.75 | 0.2511 |
| 9 | 14.34 | 3.8373 | 15.65 | 5.1503 |
| 10 | 64.08 | -5.4837 | 64.81 | -4.7547 |
| 11 | 127.76 | 33.3961 | 128.33 | 33.9691 |
| MD | 9.02 | 11.29 | ||
| MAD | 11.69 | 12.15 | ||
| RMSD | 15.62 | 15.96 | ||
| max | 33.40 | 33.97 | ||
| min | -9.21 | -4.75 | ||