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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| mPWLYP | mPWLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 311.78 | -3.1158 | 311.78 | -3.1158 |
| 2 | 128.38 | 5.0752 | 128.38 | 5.0752 |
| 3 | 208.44 | -6.4570 | 208.44 | -6.4570 |
| 4 | 199.52 | 9.1227 | 199.52 | 9.1227 |
| 5 | 263.60 | 3.9965 | 263.60 | 3.9965 |
| 6 | 334.91 | -0.3890 | 334.91 | -0.3890 |
| 7 | 327.20 | 13.4039 | 327.20 | 13.4039 |
| 8 | 409.23 | 7.5253 | 409.23 | 7.5253 |
| 9 | 124.87 | 6.3716 | 124.87 | 6.3716 |
| 10 | 177.72 | 1.4159 | 177.72 | 1.4159 |
| 11 | 135.84 | -2.1621 | 135.84 | -2.1621 |
| 12 | 183.57 | -4.4311 | 183.57 | -4.4311 |
| 13 | 235.19 | -6.7076 | 235.19 | -6.7076 |
| 14 | 240.83 | 1.8261 | 240.83 | 1.8261 |
| 15 | 298.28 | -0.8243 | 298.28 | -0.8243 |
| 16 | 287.65 | -8.6889 | 287.50 | -8.8429 |
| 17 | 234.88 | -0.8085 | 234.72 | -0.9655 |
| 18 | 307.26 | 6.3382 | 307.26 | 6.3382 |
| 19 | 291.11 | -1.5410 | 291.08 | -1.5630 |
| 20 | 371.32 | 0.0125 | 371.32 | 0.0125 |
| 21 | 248.04 | -7.3446 | 248.30 | -7.0866 |
| 22 | 230.32 | -3.7895 | 230.32 | -3.7895 |
| 23 | 225.01 | -1.3586 | 225.01 | -1.3606 |
| 24 | 224.63 | -3.1943 | 224.87 | -2.9563 |
| 25 | 238.64 | -0.6636 | 238.64 | -0.6636 |
| 26 | 290.48 | -3.9772 | 290.48 | -3.9782 |
| 27 | 258.11 | -6.4729 | 258.04 | -6.5459 |
| 28 | 236.84 | -6.8644 | 236.79 | -6.9234 |
| 29 | 321.22 | -1.7623 | 321.22 | -1.7623 |
| 30 | 354.16 | -5.2024 | 354.16 | -5.2024 |
| 31 | 283.15 | 5.4194 | 283.15 | 5.4194 |
| 32 | 241.95 | -0.9009 | 241.95 | -0.9009 |
| 33 | 213.87 | -1.8718 | 213.87 | -1.8718 |
| 34 | 255.02 | -10.0661 | 255.02 | -10.0641 |
| 35 | 284.06 | -7.6360 | 284.06 | -7.6360 |
| 36 | 258.70 | -2.4537 | 258.70 | -2.4537 |
| MD | -1.06 | -1.06 | ||
| MAD | 4.42 | 4.42 | ||
| RMSD | 5.43 | 5.43 | ||
| max | 13.40 | 13.40 | ||
| min | -10.07 | -10.06 | ||