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.
TPSS0 | TPSS0-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 2.73 | -7.0820 | 6.46 | -3.3451 |
2 | 3.99 | -5.6704 | 6.85 | -2.8145 |
3 | 3.62 | -7.7482 | 7.58 | -3.7941 |
4 | 3.08 | -5.9593 | 6.15 | -2.8898 |
5 | 4.34 | -4.3673 | 6.48 | -2.2344 |
6 | 5.40 | -5.5107 | 8.11 | -2.8027 |
7 | 4.72 | -8.3283 | 9.08 | -3.9658 |
8 | 5.05 | -6.8423 | 8.51 | -3.3832 |
9 | 4.53 | -9.0009 | 9.17 | -4.3560 |
10 | 2.79 | -8.6447 | 7.43 | -4.0013 |
11 | 2.41 | -10.5583 | 7.94 | -5.0321 |
12 | 2.95 | -9.8243 | 8.31 | -4.4571 |
13 | 4.07 | -7.1635 | 7.76 | -3.4660 |
14 | 2.74 | -7.4190 | 6.70 | -3.4614 |
15 | 0.65 | -14.4048 | 8.36 | -6.6887 |
16 | -0.16 | -2.5356 | 0.19 | -2.1902 |
17 | 6.01 | -4.6555 | 7.67 | -3.0017 |
18 | 1.91 | -4.4373 | 3.22 | -3.1318 |
19 | 7.99 | -6.8894 | 10.75 | -4.1319 |
20 | 2.80 | -7.8522 | 5.92 | -4.7255 |
21 | 3.75 | -6.3632 | 6.04 | -4.0687 |
22 | 1.87 | -7.2561 | 4.84 | -4.2869 |
23 | 3.74 | -6.7417 | 6.33 | -4.1461 |
24 | 3.44 | -6.3790 | 5.76 | -4.0640 |
25 | 6.70 | -12.5996 | 11.94 | -7.3597 |
26 | -3.80 | -13.4662 | 2.07 | -7.6017 |
27 | 3.56 | -11.6293 | 8.26 | -6.9297 |
28 | 13.96 | -12.0936 | 18.78 | -7.2660 |
29 | 10.88 | -12.5716 | 16.30 | -7.1527 |
30 | 12.53 | -15.4307 | 19.48 | -8.4766 |
31 | 12.24 | -13.1731 | 18.33 | -7.0843 |
32 | 14.90 | -12.6581 | 18.84 | -8.7230 |
33 | 20.24 | -19.3230 | 27.60 | -11.9629 |
34 | 12.94 | -19.4762 | 20.69 | -11.7343 |
35 | 25.80 | -25.6435 | 36.71 | -14.7323 |
36 | 25.74 | -21.3230 | 32.38 | -14.6825 |
MD | -10.03 | -5.67 | ||
MAD | 10.03 | 5.67 | ||
RMSD | 11.27 | 6.54 |