All results were obtained with the aug-def2-TZVPP and aug-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 | 10.38 | -18.8203 | 10.38 | -18.8203 | 10.38 | -18.8203 |
2 | -13.42 | -47.1195 | -13.42 | -47.1195 | -13.42 | -47.1195 |
3 | 27.04 | -51.3634 | 27.04 | -51.3634 | 27.04 | -51.3634 |
4 | 19.55 | -12.5522 | 19.55 | -12.5522 | 19.55 | -12.5522 |
5 | -6.80 | -24.0976 | -6.80 | -24.0976 | -6.80 | -24.0976 |
6 | 20.66 | -27.3402 | 20.66 | -27.3402 | 20.66 | -27.3402 |
7 | 54.72 | -28.7791 | 54.72 | -28.7791 | 54.72 | -28.7791 |
8 | 9.66 | -18.2352 | 9.66 | -18.2352 | 9.66 | -18.2360 |
9 | -23.63 | -37.0278 | -23.66 | -37.0556 | -23.49 | -36.8943 |
10 | -35.22 | -36.4210 | -35.25 | -36.4502 | -35.06 | -36.2596 |
11 | -33.96 | -42.2619 | -33.96 | -42.2619 | -33.96 | -42.2622 |
12 | -25.20 | -42.0021 | -25.20 | -42.0028 | -25.20 | -41.9961 |
13 | -6.25 | -47.9473 | -6.25 | -47.9473 | -6.25 | -47.9472 |
14 | 17.26 | -12.0401 | 17.26 | -12.0398 | 17.25 | -12.0452 |
15 | 13.44 | -11.6563 | 13.46 | -11.6446 | 13.41 | -11.6921 |
16 | 3.13 | -28.2742 | 3.06 | -28.3419 | 3.37 | -28.0270 |
17 | -3.81 | -27.3053 | -3.81 | -27.3052 | -3.81 | -27.3109 |
18 | 1.02 | -27.7799 | 1.02 | -27.7760 | 1.00 | -27.8006 |
19 | 24.56 | -29.6402 | 24.56 | -29.6402 | 24.56 | -29.6406 |
20 | -21.53 | -31.0267 | -21.53 | -31.0257 | -21.55 | -31.0523 |
21 | -9.37 | -9.1682 | -9.37 | -9.1674 | -9.39 | -9.1886 |
22 | 66.44 | -23.0562 | 66.44 | -23.0561 | 66.44 | -23.0576 |
23 | 16.70 | -8.2000 | 16.70 | -8.1990 | 16.66 | -8.2432 |
24 | 18.16 | -19.8403 | 18.16 | -19.8357 | 17.80 | -20.1990 |
25 | 49.27 | -5.4258 | 49.44 | -5.2572 | 45.94 | -8.7551 |
MD | -26.70 | -26.69 | -26.83 | |||
MAD | 26.70 | 26.69 | 26.83 | |||
RMSD | 29.63 | 29.64 | 29.65 |