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. J. Chem. Theory Comput. 2011, 7, 291-309.
PWPB95 | PWPB95-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 6.57 | -3.2396 | 8.31 | -1.5017 |
2 | 6.91 | -2.7481 | 8.28 | -1.3828 |
3 | 7.77 | -3.5991 | 9.62 | -1.7527 |
4 | 6.22 | -2.8191 | 7.67 | -1.3716 |
5 | 6.50 | -2.2121 | 7.54 | -1.1655 |
6 | 8.11 | -2.8049 | 9.44 | -1.4686 |
7 | 9.12 | -3.9256 | 11.21 | -1.8428 |
8 | 8.53 | -3.3588 | 10.20 | -1.6850 |
9 | 9.28 | -4.2548 | 11.48 | -2.0518 |
10 | 7.45 | -3.9849 | 9.62 | -1.8074 |
11 | 8.17 | -4.7979 | 10.75 | -2.2201 |
12 | 8.49 | -4.2818 | 11.02 | -1.7526 |
13 | 7.76 | -3.4660 | 9.53 | -1.6981 |
14 | 6.60 | -3.5620 | 8.48 | -1.6836 |
15 | 8.98 | -6.0721 | 12.64 | -2.4099 |
16 | 1.77 | -0.6052 | 1.90 | -0.4810 |
17 | 9.05 | -1.6212 | 9.80 | -0.8691 |
18 | 4.82 | -1.5329 | 5.40 | -0.9543 |
19 | 12.10 | -2.7788 | 13.40 | -1.4838 |
20 | 7.70 | -2.9463 | 9.13 | -1.5191 |
21 | 7.63 | -2.4840 | 8.67 | -1.4354 |
22 | 6.55 | -2.5802 | 7.91 | -1.2213 |
23 | 7.85 | -2.6258 | 9.04 | -1.4358 |
24 | 7.31 | -2.5063 | 8.37 | -1.4542 |
25 | 14.68 | -4.6190 | 17.12 | -2.1819 |
26 | 4.43 | -5.2375 | 7.10 | -2.5723 |
27 | 10.50 | -4.6917 | 12.68 | -2.5148 |
28 | 21.19 | -4.8642 | 23.49 | -2.5625 |
29 | 18.66 | -4.7909 | 21.20 | -2.2514 |
30 | 21.57 | -6.3897 | 24.89 | -3.0678 |
31 | 19.37 | -6.0439 | 22.34 | -3.0675 |
32 | 23.84 | -3.7153 | 25.58 | -1.9767 |
33 | 32.35 | -7.2058 | 35.78 | -3.7805 |
34 | 25.61 | -6.8064 | 29.17 | -3.2547 |
35 | 41.51 | -9.9326 | 46.70 | -4.7426 |
36 | 40.54 | -6.5176 | 43.53 | -3.5310 |
MD | -4.05 | -2.00 | ||
MAD | 4.05 | 2.00 | ||
RMSD | 4.44 | 2.19 |