All results were obtained with the aug-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 | 4.25 | -0.7636 | 5.14 | 0.1315 |
| 2 | 13.43 | -2.3664 | 16.34 | 0.5378 |
| 3 | 24.67 | -2.7256 | 28.99 | 1.5873 |
| 4 | 32.69 | -3.2074 | 37.85 | 1.9540 |
| 5 | 38.20 | -7.7982 | 49.08 | 3.0831 |
| 6 | 38.69 | -7.1150 | 48.85 | 3.0501 |
| 7 | 40.09 | -5.2059 | 48.09 | 2.7900 |
| 8 | 40.46 | -3.8372 | 46.47 | 2.1715 |
| 9 | 62.07 | -10.5308 | 77.58 | 4.9767 |
| 10 | 62.00 | -10.5951 | 77.53 | 4.9308 |
| 11 | 174.37 | -25.7251 | 210.43 | 10.3303 |
| 12 | 170.28 | -42.3208 | 221.24 | 8.6402 |
| 13 | 172.53 | -42.4698 | 220.86 | 5.8555 |
| 14 | 175.94 | -41.9565 | 222.47 | 4.5656 |
| 15 | 34.85 | 1.3531 | 35.88 | 2.3783 |
| 16 | 57.30 | 0.4023 | 59.36 | 2.4567 |
| 17 | 75.68 | -0.8170 | 78.87 | 2.3747 |
| 18 | 111.31 | -6.4947 | 122.14 | 4.3442 |
| 19 | 110.82 | -4.0842 | 118.56 | 3.6634 |
| 20 | 26.91 | 0.3066 | 27.61 | 1.0128 |
| 21 | 47.65 | -0.7486 | 49.27 | 0.8721 |
| 22 | 65.11 | -2.4925 | 68.36 | 0.7600 |
| 23 | 77.67 | -7.1318 | 85.16 | 0.3579 |
| 24 | 78.40 | -6.4036 | 86.86 | 2.0621 |
| 25 | 90.67 | -10.0311 | 102.86 | 2.1557 |
| 26 | 104.06 | -11.6398 | 118.50 | 2.8049 |
| 27 | 20.64 | -7.8617 | 24.38 | -4.1195 |
| MD | -9.71 | 2.80 | ||
| MAD | 9.87 | 3.11 | ||
| RMSD | 15.96 | 3.89 | ||