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.
| BLYP | BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 81.44 | 24.0025 | 81.45 | 24.0066 |
| 2 | 45.48 | 10.1353 | 47.43 | 12.0939 |
| 3 | 55.76 | 18.5091 | 57.30 | 20.0542 |
| 4 | 36.74 | 1.4640 | 40.62 | 5.3393 |
| 5 | 23.79 | 1.2233 | 26.27 | 3.7035 |
| 6 | 19.34 | 20.3461 | 18.64 | 19.6521 |
| 7 | 2.11 | 1.0267 | 2.99 | 1.9144 |
| 8 | 0.29 | -9.2109 | 0.47 | -9.0288 |
| 9 | 14.34 | 3.8373 | 15.86 | 5.3595 |
| 10 | 64.08 | -5.4837 | 67.42 | -2.1382 |
| 11 | 127.76 | 33.3961 | 127.91 | 33.5451 |
| MD | 9.02 | 10.41 | ||
| MAD | 11.69 | 12.44 | ||
| RMSD | 15.62 | 15.95 | ||