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.
| revPBE0 | revPBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 316.72 | 1.8151 | 316.72 | 1.8151 |
| 2 | 128.72 | 5.4181 | 128.72 | 5.4181 |
| 3 | 207.14 | -7.7592 | 207.14 | -7.7592 |
| 4 | 199.01 | 8.6139 | 199.01 | 8.6139 |
| 5 | 264.55 | 4.9487 | 264.55 | 4.9487 |
| 6 | 337.71 | 2.4097 | 337.71 | 2.4097 |
| 7 | 317.97 | 4.1704 | 317.97 | 4.1704 |
| 8 | 400.21 | -1.4927 | 400.21 | -1.4927 |
| 9 | 121.31 | 2.8077 | 121.31 | 2.8077 |
| 10 | 173.11 | -3.1882 | 173.11 | -3.1882 |
| 11 | 140.82 | 2.8189 | 140.82 | 2.8189 |
| 12 | 189.26 | 1.2595 | 189.26 | 1.2595 |
| 13 | 242.31 | 0.4101 | 242.31 | 0.4101 |
| 14 | 239.36 | 0.3569 | 239.36 | 0.3569 |
| 15 | 297.73 | -1.3729 | 297.73 | -1.3729 |
| 16 | 289.49 | -6.8520 | 289.38 | -6.9592 |
| 17 | 230.85 | -4.8356 | 230.81 | -4.8839 |
| 18 | 299.65 | -1.2632 | 299.65 | -1.2632 |
| 19 | 286.32 | -6.3246 | 286.31 | -6.3330 |
| 20 | 365.22 | -6.0957 | 365.21 | -6.0964 |
| 21 | 249.83 | -5.5565 | 250.04 | -5.3443 |
| 22 | 236.62 | 2.5123 | 236.62 | 2.5123 |
| 23 | 230.25 | 3.8871 | 230.25 | 3.8841 |
| 24 | 223.19 | -4.6354 | 222.98 | -4.8419 |
| 25 | 237.84 | -1.4595 | 237.84 | -1.4598 |
| 26 | 291.15 | -3.3070 | 291.15 | -3.3077 |
| 27 | 256.10 | -8.4820 | 256.05 | -8.5305 |
| 28 | 235.26 | -8.4499 | 235.21 | -8.4967 |
| 29 | 320.96 | -2.0213 | 320.96 | -2.0212 |
| 30 | 361.28 | 1.9141 | 361.28 | 1.9141 |
| 31 | 284.27 | 6.5472 | 284.27 | 6.5478 |
| 32 | 246.91 | 4.0563 | 246.91 | 4.0564 |
| 33 | 220.24 | 4.5002 | 220.24 | 4.5030 |
| 34 | 260.04 | -5.0448 | 260.05 | -5.0363 |
| 35 | 286.72 | -4.9838 | 286.72 | -4.9804 |
| 36 | 259.08 | -2.0691 | 259.08 | -2.0683 |
| MD | -0.74 | -0.75 | ||
| MAD | 3.99 | 4.00 | ||
| RMSD | 4.62 | 4.63 | ||