All results were obtained with the def2-TZVPP and def2-QZVP basis sets and extrapolated to the CBS limit.
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.
| HF | HF-D3 | HF-D3(BJ) | ||||
|---|---|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.32 | -1.8460 | 2.37 | -0.8033 | 3.20 | 0.0325 |
| 2 | 3.35 | -1.6680 | 4.19 | -0.8293 | 5.11 | 0.0888 |
| 3 | 15.30 | -3.5037 | 18.05 | -0.7519 | 21.39 | 2.5900 |
| 4 | 12.19 | -3.9251 | 15.19 | -0.9284 | 17.67 | 1.5533 |
| 5 | 16.30 | -4.3940 | 20.11 | -0.5811 | 22.73 | 2.0449 |
| 6 | 10.48 | -6.5205 | 14.97 | -2.0285 | 17.58 | 0.5814 |
| 7 | 10.02 | -6.7196 | 14.93 | -1.8131 | 17.39 | 0.6510 |
| 8 | -0.39 | -0.9173 | 0.73 | 0.1981 | 0.61 | 0.0801 |
| 9 | -0.79 | -2.2939 | 1.79 | 0.2944 | 2.09 | 0.5851 |
| 10 | -1.15 | -2.6004 | 1.45 | 0.0014 | 1.54 | 0.0884 |
| 11 | -5.36 | -7.9801 | 1.68 | -0.9435 | 1.66 | -0.9561 |
| 12 | -4.08 | -8.2801 | 3.33 | -0.8738 | 3.56 | -0.6382 |
| 13 | 0.03 | -9.7082 | 10.78 | 1.0350 | 10.96 | 1.2162 |
| 14 | -7.14 | -11.7325 | 2.83 | -1.7552 | 2.99 | -1.6003 |
| 15 | -3.22 | -14.8814 | 11.40 | -0.2573 | 12.08 | 0.4203 |
| 16 | 0.52 | -0.9892 | 1.76 | 0.2475 | 1.89 | 0.3760 |
| 17 | 0.95 | -2.3402 | 3.66 | 0.3712 | 4.08 | 0.7900 |
| 18 | -0.12 | -2.4411 | 2.60 | 0.2798 | 2.77 | 0.4498 |
| 19 | 2.03 | -2.5226 | 5.16 | 0.6121 | 6.28 | 1.7309 |
| 20 | -1.41 | -4.1241 | 2.78 | 0.0654 | 3.24 | 0.5342 |
| 21 | -0.30 | -5.9208 | 5.34 | -0.2776 | 6.46 | 0.8396 |
| 22 | 1.80 | -5.2920 | 6.73 | -0.3553 | 7.58 | 0.4900 |
| MD | -5.03 | -0.41 | 0.54 | |||
| MAD | 5.03 | 0.70 | 0.83 | |||
| RMSD | 6.17 | 0.89 | 1.07 | |||