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.
| OPBE | OPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -17.22 | -2.0249 | -16.50 | -1.2959 |
| 2 | -5.75 | -7.6480 | -4.42 | -6.3208 |
| 3 | 2.48 | -4.3178 | 3.63 | -3.1687 |
| 4 | -4.14 | -11.1429 | -2.20 | -9.2007 |
| 5 | -2.26 | -2.3553 | -1.07 | -1.1680 |
| 6 | -0.83 | -2.2316 | 0.18 | -1.2161 |
| 7 | -5.32 | -2.1154 | -4.16 | -0.9561 |
| 8 | -3.29 | -1.9867 | -2.34 | -1.0428 |
| 9 | -3.89 | -2.0942 | -2.96 | -1.1616 |
| 10 | -20.01 | -2.5101 | -19.30 | -1.7989 |
| 11 | -11.82 | -1.8225 | -11.12 | -1.1244 |
| 12 | -11.48 | -2.8812 | -11.06 | -2.4561 |
| 13 | -8.30 | -2.0034 | -7.55 | -1.2499 |
| 14 | -8.62 | -2.3220 | -7.89 | -1.5897 |
| 15 | -8.72 | -2.1172 | -7.96 | -1.3554 |
| 16 | -8.40 | -2.0042 | -7.65 | -1.2519 |
| 17 | -5.12 | -2.1242 | -3.90 | -0.9009 |
| 18 | -6.36 | -2.4586 | -5.71 | -1.8132 |
| 19 | -14.90 | -2.8953 | -14.08 | -2.0824 |
| 20 | 2.88 | -1.8153 | 3.92 | -0.7807 |
| 21 | -15.82 | -3.2202 | -14.67 | -2.0697 |
| 22 | -14.53 | -3.4339 | -13.79 | -2.6860 |
| 23 | -13.07 | -4.4746 | -12.14 | -3.5378 |
| 24 | -16.33 | -3.5329 | -14.70 | -1.8973 |
| 25 | -6.15 | -2.8548 | -5.17 | -1.8695 |
| 26 | -6.79 | -2.8900 | -5.67 | -1.7719 |
| 27 | -5.53 | -2.8314 | -4.22 | -1.5210 |
| 28 | -8.87 | -2.9749 | -7.81 | -1.9081 |
| 29 | -9.84 | -3.6433 | -8.61 | -2.4094 |
| 30 | -6.63 | -2.4302 | -5.78 | -1.5761 |
| 31 | -0.28 | -0.9840 | -0.07 | -0.7733 |
| 32 | -14.11 | -3.3121 | -13.35 | -2.5542 |
| 33 | -12.14 | -3.7375 | -11.46 | -3.0561 |
| 34 | 0.58 | -2.1151 | 1.34 | -1.3574 |
| 35 | -12.49 | -3.0928 | -11.81 | -2.4126 |
| 36 | -2.97 | -2.9654 | -1.86 | -1.8635 |
| 37 | -6.61 | -3.7064 | -5.29 | -2.3857 |
| 38 | -29.62 | -7.1212 | -28.46 | -5.9567 |
| 39 | -30.49 | -6.3861 | -28.88 | -4.7842 |
| 40 | -32.02 | -6.6225 | -30.47 | -5.0679 |
| 41 | -16.93 | -3.8271 | -16.44 | -3.3366 |
| 42 | -12.70 | -6.3048 | -9.37 | -2.9714 |
| 43 | -4.54 | -2.2361 | -2.90 | -0.5964 |
| MD | -3.39 | -2.33 | ||
| MAD | 3.39 | 2.33 | ||
| RMSD | 3.89 | 2.88 | ||