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.
| PBE38 | PBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 315.03 | 0.1293 | 315.03 | 0.1293 |
| 2 | 128.23 | 4.9279 | 128.23 | 4.9279 |
| 3 | 206.60 | -8.3007 | 206.60 | -8.3007 |
| 4 | 199.16 | 8.7572 | 199.16 | 8.7572 |
| 5 | 265.25 | 5.6474 | 265.25 | 5.6474 |
| 6 | 338.70 | 3.4049 | 338.70 | 3.4049 |
| 7 | 316.85 | 3.0472 | 316.85 | 3.0472 |
| 8 | 399.85 | -1.8511 | 399.85 | -1.8511 |
| 9 | 121.29 | 2.7917 | 121.29 | 2.7917 |
| 10 | 173.12 | -3.1790 | 173.12 | -3.1790 |
| 11 | 140.90 | 2.9013 | 140.90 | 2.9013 |
| 12 | 189.79 | 1.7948 | 189.79 | 1.7948 |
| 13 | 243.24 | 1.3421 | 243.24 | 1.3421 |
| 14 | 239.67 | 0.6734 | 239.67 | 0.6734 |
| 15 | 298.55 | -0.5505 | 298.55 | -0.5505 |
| 16 | 291.19 | -5.1537 | 291.15 | -5.1881 |
| 17 | 230.63 | -5.0625 | 230.61 | -5.0760 |
| 18 | 299.04 | -1.8779 | 299.04 | -1.8779 |
| 19 | 286.29 | -6.3587 | 286.29 | -6.3611 |
| 20 | 365.07 | -6.2374 | 365.07 | -6.2376 |
| 21 | 251.93 | -3.4553 | 252.00 | -3.3890 |
| 22 | 237.55 | 3.4399 | 237.55 | 3.4399 |
| 23 | 231.14 | 4.7718 | 231.14 | 4.7708 |
| 24 | 223.56 | -4.2639 | 223.48 | -4.3458 |
| 25 | 238.47 | -0.8318 | 238.47 | -0.8319 |
| 26 | 292.10 | -2.3580 | 292.10 | -2.3583 |
| 27 | 257.03 | -7.5514 | 257.02 | -7.5699 |
| 28 | 236.07 | -7.6361 | 236.05 | -7.6551 |
| 29 | 323.18 | 0.1926 | 323.18 | 0.1926 |
| 30 | 366.87 | 7.5071 | 366.87 | 7.5071 |
| 31 | 286.73 | 9.0033 | 286.73 | 9.0035 |
| 32 | 249.07 | 6.2128 | 249.07 | 6.2128 |
| 33 | 222.33 | 6.5880 | 222.33 | 6.5891 |
| 34 | 262.74 | -2.3387 | 262.75 | -2.3353 |
| 35 | 288.88 | -2.8189 | 288.88 | -2.8176 |
| 36 | 260.06 | -1.0931 | 260.06 | -1.0927 |
| MD | 0.06 | 0.06 | ||
| MAD | 4.00 | 4.00 | ||
| RMSD | 4.75 | 4.76 | ||