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.
BPBE | BPBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -1.11 | -2.3967 | 1.31 | 0.0222 |
2 | 0.43 | -1.9858 | 2.11 | -0.3103 |
3 | -0.97 | -2.3709 | 1.21 | -0.1940 |
4 | -0.84 | -1.6885 | 0.76 | -0.0934 |
5 | -0.83 | -1.9883 | 1.07 | -0.0924 |
6 | -0.74 | -2.1612 | 1.09 | -0.3299 |
7 | -0.19 | -0.8802 | 0.76 | 0.0663 |
8 | -1.62 | -2.9387 | 1.07 | -0.2475 |
9 | -0.71 | -1.3932 | 0.95 | 0.2651 |
10 | -0.65 | -1.0879 | 0.07 | -0.3721 |
11 | -1.22 | -2.0178 | 0.90 | 0.1014 |
12 | -1.26 | -2.2998 | 1.44 | 0.3955 |
13 | -1.45 | -2.7431 | 1.76 | 0.4685 |
14 | -0.83 | -1.5317 | 1.06 | 0.3584 |
15 | -1.39 | -2.6886 | 0.75 | -0.5461 |
16 | 0.44 | -1.2556 | 1.33 | -0.3697 |
17 | -0.27 | -1.4097 | 1.05 | -0.0902 |
18 | 0.89 | -1.3101 | 2.29 | 0.0912 |
19 | 0.75 | -1.3250 | 2.41 | 0.3421 |
20 | 0.25 | -1.3923 | 2.16 | 0.5174 |
21 | 0.86 | -1.9443 | 2.59 | -0.2059 |
22 | -1.11 | -1.6905 | 0.68 | 0.1048 |
23 | -0.50 | -1.1758 | 0.39 | -0.2852 |
24 | -0.98 | -1.4773 | 0.24 | -0.2643 |
25 | -0.80 | -2.0444 | 0.93 | -0.3068 |
26 | -0.84 | -2.0761 | 1.04 | -0.1999 |
27 | -0.71 | -1.5469 | 1.30 | 0.4570 |
28 | 1.68 | -1.6096 | 3.53 | 0.2436 |
MD | -1.80 | -0.02 | ||
MAD | 1.80 | 0.26 | ||
RMSD | 1.87 | 0.30 |