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.
| MPWB1K | MPWB1K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 4.65 | -0.3585 | 5.02 | 0.0092 |
| 2 | 14.63 | -1.1735 | 15.82 | 0.0226 |
| 3 | 25.59 | -1.8090 | 27.30 | -0.1010 |
| 4 | 33.84 | -2.0596 | 35.99 | 0.0899 |
| 5 | 41.74 | -4.2554 | 46.00 | 0.0043 |
| 6 | 41.77 | -4.0325 | 45.66 | -0.1442 |
| 7 | 41.91 | -3.3926 | 45.12 | -0.1759 |
| 8 | 42.04 | -2.2591 | 44.64 | 0.3374 |
| 9 | 65.52 | -7.0782 | 71.55 | -1.0490 |
| 10 | 65.45 | -7.1498 | 71.49 | -1.1141 |
| 11 | 180.68 | -19.4213 | 196.35 | -3.7477 |
| 12 | 183.10 | -29.4962 | 203.32 | -9.2753 |
| 13 | 184.06 | -30.9374 | 203.89 | -11.1058 |
| 14 | 186.53 | -31.3737 | 205.78 | -12.1191 |
| 15 | 34.44 | 0.9408 | 34.81 | 1.3089 |
| 16 | 57.72 | 0.8195 | 58.51 | 1.6069 |
| 17 | 76.93 | 0.4255 | 78.21 | 1.7070 |
| 18 | 114.10 | -3.6960 | 118.51 | 0.7135 |
| 19 | 113.01 | -1.8852 | 116.22 | 1.3194 |
| 20 | 27.13 | 0.5252 | 27.41 | 0.8051 |
| 21 | 48.93 | 0.5345 | 49.59 | 1.1901 |
| 22 | 67.24 | -0.3636 | 68.51 | 0.9105 |
| 23 | 82.82 | -1.9783 | 85.71 | 0.9070 |
| 24 | 83.20 | -1.5973 | 86.37 | 1.5697 |
| 25 | 97.90 | -2.7974 | 102.66 | 1.9607 |
| 26 | 111.16 | -4.5413 | 116.74 | 1.0370 |
| 27 | 28.09 | -0.4132 | 29.47 | 0.9656 |
| MD | -5.88 | -0.83 | ||
| MAD | 6.12 | 2.05 | ||
| RMSD | 11.23 | 3.82 | ||