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.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 313.72 | -1.1827 | 313.72 | -1.1827 |
| 2 | 128.81 | 5.5094 | 128.81 | 5.5094 |
| 3 | 207.46 | -7.4385 | 207.46 | -7.4385 |
| 4 | 199.98 | 9.5765 | 199.98 | 9.5765 |
| 5 | 266.04 | 6.4406 | 266.04 | 6.4406 |
| 6 | 339.45 | 4.1482 | 339.45 | 4.1482 |
| 7 | 323.97 | 10.1693 | 323.97 | 10.1693 |
| 8 | 406.82 | 5.1183 | 406.82 | 5.1183 |
| 9 | 123.52 | 5.0223 | 123.52 | 5.0223 |
| 10 | 175.55 | -0.7506 | 175.55 | -0.7506 |
| 11 | 140.27 | 2.2662 | 140.27 | 2.2662 |
| 12 | 189.00 | 0.9976 | 189.00 | 0.9976 |
| 13 | 241.74 | -0.1602 | 241.74 | -0.1602 |
| 14 | 240.42 | 1.4206 | 240.42 | 1.4206 |
| 15 | 298.99 | -0.1060 | 298.99 | -0.1060 |
| 16 | 287.20 | -9.1433 | 287.17 | -9.1709 |
| 17 | 235.06 | -0.6269 | 235.05 | -0.6376 |
| 18 | 305.56 | 4.6435 | 305.56 | 4.6435 |
| 19 | 291.07 | -1.5791 | 291.07 | -1.5810 |
| 20 | 370.89 | -0.4211 | 370.89 | -0.4213 |
| 21 | 248.04 | -7.3472 | 248.08 | -7.3038 |
| 22 | 235.91 | 1.8018 | 235.91 | 1.8018 |
| 23 | 229.62 | 3.2499 | 229.62 | 3.2492 |
| 24 | 225.34 | -2.4861 | 225.27 | -2.5562 |
| 25 | 239.18 | -0.1213 | 239.18 | -0.1214 |
| 26 | 292.21 | -2.2522 | 292.21 | -2.2525 |
| 27 | 259.75 | -4.8309 | 259.74 | -4.8436 |
| 28 | 238.59 | -5.1195 | 238.57 | -5.1390 |
| 29 | 319.46 | -3.5307 | 319.46 | -3.5307 |
| 30 | 353.82 | -5.5451 | 353.82 | -5.5451 |
| 31 | 281.52 | 3.7934 | 281.52 | 3.7935 |
| 32 | 244.72 | 1.8641 | 244.72 | 1.8641 |
| 33 | 216.89 | 1.1491 | 216.89 | 1.1500 |
| 34 | 256.19 | -8.8912 | 256.19 | -8.8886 |
| 35 | 284.14 | -7.5555 | 284.14 | -7.5546 |
| 36 | 258.91 | -2.2387 | 258.91 | -2.2384 |
| MD | -0.12 | -0.12 | ||
| MAD | 3.85 | 3.85 | ||
| RMSD | 4.83 | 4.84 | ||