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.
| M06L | M06L-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 4.67 | -0.3447 | 4.69 | -0.3152 |
| 2 | 15.59 | -0.2081 | 15.67 | -0.1347 |
| 3 | 26.63 | -0.7662 | 26.82 | -0.5769 |
| 4 | 34.43 | -1.4739 | 34.80 | -1.0981 |
| 5 | 45.89 | -0.1121 | 46.41 | 0.4106 |
| 6 | 45.52 | -0.2778 | 46.00 | 0.1974 |
| 7 | 43.90 | -1.4009 | 44.40 | -0.9041 |
| 8 | 42.24 | -2.0613 | 42.73 | -1.5666 |
| 9 | 71.36 | -1.2351 | 72.42 | -0.1795 |
| 10 | 71.43 | -1.1712 | 72.49 | -0.1140 |
| 11 | 187.15 | -12.9496 | 191.66 | -8.4417 |
| 12 | 204.28 | -8.3223 | 208.57 | -4.0280 |
| 13 | 201.33 | -13.6723 | 206.10 | -8.9043 |
| 14 | 202.50 | -15.3964 | 207.38 | -10.5167 |
| 15 | 34.38 | 0.8755 | 34.40 | 0.9017 |
| 16 | 56.86 | -0.0395 | 56.96 | 0.0627 |
| 17 | 76.27 | -0.2291 | 76.49 | -0.0081 |
| 18 | 115.98 | -1.8163 | 116.91 | -0.8950 |
| 19 | 112.89 | -2.0128 | 113.55 | -1.3522 |
| 20 | 25.90 | -0.7022 | 25.90 | -0.6960 |
| 21 | 47.60 | -0.8047 | 47.67 | -0.7345 |
| 22 | 66.26 | -1.3360 | 66.46 | -1.1449 |
| 23 | 83.57 | -1.2346 | 83.84 | -0.9643 |
| 24 | 85.13 | 0.3347 | 85.34 | 0.5375 |
| 25 | 101.84 | 1.1442 | 102.22 | 1.5245 |
| 26 | 116.49 | 0.7918 | 117.15 | 1.4472 |
| 27 | 32.26 | 3.7642 | 32.18 | 3.6850 |
| MD | -2.25 | -1.25 | ||
| MAD | 2.76 | 1.90 | ||
| RMSD | 5.10 | 3.38 | ||