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 | 19.50 | -21.0918 | 29.95 | -10.6362 | 42.47 | 1.8770 |
| 2 | 12.25 | 0.5699 | 11.84 | 0.1574 | 13.42 | 1.7422 |
| 3 | 22.64 | -12.3014 | 24.57 | -10.3732 | 35.41 | 0.4676 |
| 4 | 23.45 | -2.4398 | 23.56 | -2.3281 | 25.57 | -0.3242 |
| 5 | 7.18 | -11.6135 | 12.60 | -6.1895 | 18.92 | 0.1334 |
| 6 | 32.47 | 14.1706 | 21.38 | 3.0801 | 23.20 | 4.8989 |
| 7 | 19.27 | -3.0368 | 21.84 | -0.4749 | 24.69 | 2.3763 |
| 8 | 0.15 | -7.7566 | 1.06 | -6.8479 | 5.81 | -2.0952 |
| 9 | 51.50 | 13.3740 | 52.65 | 14.5226 | 51.84 | 13.7088 |
| 10 | 0.10 | -0.8598 | 0.04 | -0.9213 | 0.14 | -0.8216 |
| 11 | 29.72 | -5.3639 | 30.18 | -4.9040 | 32.72 | -2.3588 |
| 12 | -0.52 | -5.7219 | 0.34 | -4.8551 | 4.75 | -0.4487 |
| 13 | -3.91 | -7.7752 | -2.28 | -6.1509 | 6.04 | 2.1724 |
| 14 | 19.13 | -3.4571 | 18.06 | -4.5279 | 22.90 | 0.3062 |
| 15 | 4.41 | -6.6559 | 5.78 | -5.2937 | 8.16 | -2.9145 |
| 16 | 21.73 | -4.3549 | 24.96 | -1.1237 | 26.23 | 0.1470 |
| 17 | 19.26 | 2.2443 | 18.40 | 1.3841 | 22.73 | 5.7071 |
| 18 | 5.19 | 0.6668 | 3.84 | -0.6767 | 5.20 | 0.6835 |
| 19 | 5.51 | -7.8685 | 8.13 | -5.2546 | 16.52 | 3.1421 |
| 20 | -13.23 | -13.7136 | -6.47 | -6.9480 | -1.92 | -2.4024 |
| 21 | 17.35 | -10.2611 | 19.34 | -8.2652 | 24.15 | -3.4612 |
| 22 | 12.85 | -3.1956 | 14.83 | -1.2188 | 16.49 | 0.4436 |
| MD | -4.38 | -3.08 | 1.04 | |||
| MAD | 7.20 | 4.82 | 2.39 | |||
| RMSD | 8.93 | 6.09 | 3.75 | |||