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 | -7.70 | -6.7433 | -5.41 | -4.4530 | 1.15 | 2.1075 |
| 2 | -0.75 | 1.2796 | -1.34 | 0.6943 | -5.41 | -3.3754 |
| 3 | -11.82 | -9.2666 | -10.53 | -7.9833 | -4.66 | -2.1101 |
| 4 | -11.53 | -7.6466 | -10.93 | -7.0459 | -7.90 | -4.0229 |
| 5 | -0.36 | 6.6526 | -0.47 | 6.5367 | -1.60 | 5.4094 |
| 6 | -16.43 | -6.4690 | -16.35 | -6.3909 | -15.08 | -5.1162 |
| 7 | -17.38 | 2.7486 | -19.17 | 0.9610 | -25.75 | -5.6233 |
| 8 | -27.90 | -2.5321 | -28.66 | -3.2895 | -33.68 | -8.3063 |
| 9 | -32.99 | -6.5715 | -32.98 | -6.5613 | -30.48 | -4.0607 |
| 10 | -40.27 | -13.4212 | -40.91 | -14.0554 | -39.56 | -12.7087 |
| 11 | -11.88 | 14.4461 | -10.74 | 15.5896 | -10.60 | 15.7322 |
| 12 | -27.81 | 1.4232 | -28.32 | 0.9098 | -31.52 | -2.2949 |
| 13 | -24.16 | 8.5694 | -26.17 | 6.5565 | -35.43 | -2.6961 |
| 14 | -50.75 | -16.8391 | -51.46 | -17.5541 | -58.05 | -24.1436 |
| 15 | -34.31 | 4.5584 | -34.36 | 4.5062 | -40.36 | -1.4939 |
| 16 | -51.47 | -4.3895 | -52.53 | -5.4522 | -52.68 | -5.5961 |
| 17 | -50.79 | -2.3694 | -51.18 | -2.7602 | -56.31 | -7.8921 |
| 18 | -83.95 | -23.4761 | -83.80 | -23.3262 | -83.75 | -23.2837 |
| 19 | -57.78 | 7.0024 | -57.89 | 6.8922 | -63.78 | 0.9973 |
| 20 | -76.67 | -7.9476 | -76.54 | -7.8183 | -76.38 | -7.6597 |
| 21 | -100.29 | -19.5514 | -100.14 | -19.4025 | -98.61 | -17.8735 |
| 22 | -90.31 | 18.7490 | -91.57 | 17.4882 | -97.77 | 11.2859 |
| 23 | -146.26 | -11.9703 | -146.26 | -11.9674 | -146.04 | -11.7487 |
| 24 | -143.58 | 7.9859 | -146.65 | 4.9192 | -173.34 | -21.7684 |
| 25 | -212.89 | -0.1932 | -212.86 | -0.1604 | -211.84 | 0.8565 |
| MD | -2.64 | -2.93 | -5.42 | |||
| MAD | 8.51 | 8.13 | 8.33 | |||
| RMSD | 10.45 | 10.25 | 10.90 | |||