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 | 1.26 | -8.5492 | 6.81 | -2.9972 |
| 2 | 3.17 | -6.4926 | 7.40 | -2.2634 |
| 3 | 1.96 | -9.4086 | 7.87 | -3.5005 |
| 4 | 2.01 | -7.0253 | 6.56 | -2.4808 |
| 5 | 3.94 | -4.7715 | 7.09 | -1.6154 |
| 6 | 4.87 | -6.0368 | 8.87 | -2.0419 |
| 7 | 3.22 | -9.8265 | 9.70 | -3.3513 |
| 8 | 4.10 | -7.7904 | 9.20 | -2.6890 |
| 9 | 2.72 | -10.8141 | 9.60 | -3.9252 |
| 10 | 0.95 | -10.4823 | 7.81 | -3.6244 |
| 11 | -0.26 | -13.2301 | 7.96 | -5.0057 |
| 12 | 0.43 | -12.3361 | 8.43 | -4.3388 |
| 13 | 2.90 | -8.3346 | 8.34 | -2.8948 |
| 14 | 1.43 | -8.7340 | 7.16 | -2.9980 |
| 15 | -3.90 | -18.9521 | 7.63 | -7.4182 |
| 16 | -0.36 | -2.7371 | 0.08 | -2.3036 |
| 17 | 5.23 | -5.4410 | 7.55 | -3.1228 |
| 18 | 1.47 | -4.8827 | 3.34 | -3.0084 |
| 19 | 6.90 | -7.9843 | 10.85 | -4.0300 |
| 20 | 1.26 | -9.3899 | 5.85 | -4.8021 |
| 21 | 3.07 | -7.0446 | 6.40 | -3.7095 |
| 22 | 0.39 | -8.7427 | 4.76 | -4.3703 |
| 23 | 2.86 | -7.6228 | 6.64 | -3.8424 |
| 24 | 2.76 | -7.0592 | 6.11 | -3.7101 |
| 25 | 3.97 | -15.3255 | 11.45 | -7.8512 |
| 26 | -5.56 | -15.2280 | 2.48 | -7.1930 |
| 27 | 2.28 | -12.9087 | 8.83 | -6.3619 |
| 28 | 11.85 | -14.2040 | 18.66 | -7.3916 |
| 29 | 8.22 | -15.2267 | 15.86 | -7.5859 |
| 30 | 9.46 | -18.4980 | 19.26 | -8.7010 |
| 31 | 10.30 | -15.1078 | 19.05 | -6.3587 |
| 32 | 11.26 | -16.2957 | 16.40 | -11.1573 |
| 33 | 15.45 | -24.1117 | 25.64 | -13.9229 |
| 34 | 6.94 | -25.4788 | 17.61 | -14.8097 |
| 35 | 19.66 | -31.7772 | 35.04 | -16.3964 |
| 36 | 19.62 | -27.4368 | 28.19 | -18.8724 |
| MD | -12.09 | -5.85 | ||
| MAD | 12.09 | 5.85 | ||
| RMSD | 13.82 | 7.21 | ||