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.
| revPBE | revPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 316.55 | 1.6541 | 316.55 | 1.6541 |
| 2 | 129.18 | 5.8841 | 129.18 | 5.8841 |
| 3 | 207.78 | -7.1202 | 207.78 | -7.1202 |
| 4 | 199.44 | 9.0355 | 199.44 | 9.0355 |
| 5 | 264.77 | 5.1741 | 264.77 | 5.1741 |
| 6 | 337.76 | 2.4596 | 337.76 | 2.4596 |
| 7 | 322.35 | 8.5502 | 322.35 | 8.5502 |
| 8 | 404.26 | 2.5608 | 404.26 | 2.5608 |
| 9 | 122.52 | 4.0207 | 122.52 | 4.0207 |
| 10 | 174.42 | -1.8796 | 174.42 | -1.8796 |
| 11 | 140.48 | 2.4817 | 140.48 | 2.4817 |
| 12 | 188.63 | 0.6296 | 188.63 | 0.6296 |
| 13 | 241.09 | -0.8073 | 241.09 | -0.8073 |
| 14 | 239.67 | 0.6706 | 239.67 | 0.6706 |
| 15 | 297.70 | -1.3961 | 297.70 | -1.3961 |
| 16 | 286.62 | -9.7158 | 286.49 | -9.8503 |
| 17 | 233.41 | -2.2755 | 233.35 | -2.3438 |
| 18 | 303.50 | 2.5872 | 303.50 | 2.5872 |
| 19 | 288.98 | -3.6709 | 288.97 | -3.6830 |
| 20 | 368.49 | -2.8177 | 368.49 | -2.8187 |
| 21 | 246.91 | -8.4767 | 247.18 | -8.2066 |
| 22 | 235.33 | 1.2189 | 235.33 | 1.2188 |
| 23 | 229.03 | 2.6634 | 229.03 | 2.6597 |
| 24 | 224.06 | -3.7639 | 223.85 | -3.9732 |
| 25 | 238.01 | -1.2895 | 238.01 | -1.2899 |
| 26 | 290.85 | -3.6076 | 290.85 | -3.6087 |
| 27 | 257.30 | -7.2872 | 257.24 | -7.3491 |
| 28 | 236.35 | -7.3617 | 236.29 | -7.4213 |
| 29 | 318.00 | -4.9837 | 318.00 | -4.9836 |
| 30 | 352.05 | -7.3174 | 352.05 | -7.3175 |
| 31 | 280.58 | 2.8558 | 280.58 | 2.8566 |
| 32 | 243.71 | 0.8563 | 243.71 | 0.8564 |
| 33 | 216.44 | 0.7063 | 216.45 | 0.7102 |
| 34 | 255.41 | -9.6687 | 255.43 | -9.6569 |
| 35 | 283.13 | -8.5652 | 283.14 | -8.5604 |
| 36 | 258.00 | -3.1577 | 258.00 | -3.1566 |
| MD | -1.14 | -1.15 | ||
| MAD | 4.14 | 4.15 | ||
| RMSD | 5.06 | 5.06 | ||