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 | 313.82 | -1.0753 | 313.82 | -1.0753 |
2 | 126.52 | 3.2211 | 126.52 | 3.2211 |
3 | 208.57 | -6.3267 | 208.57 | -6.3267 |
4 | 201.18 | 10.7796 | 201.18 | 10.7796 |
5 | 264.25 | 4.6536 | 264.25 | 4.6536 |
6 | 338.10 | 2.7956 | 338.10 | 2.7956 |
7 | 318.55 | 4.7482 | 318.55 | 4.7482 |
8 | 398.27 | -3.4341 | 398.27 | -3.4341 |
9 | 118.66 | 0.1592 | 118.66 | 0.1592 |
10 | 173.38 | -2.9152 | 173.38 | -2.9152 |
11 | 141.98 | 3.9847 | 141.98 | 3.9847 |
12 | 189.84 | 1.8446 | 189.84 | 1.8446 |
13 | 243.11 | 1.2123 | 243.11 | 1.2123 |
14 | 240.20 | 1.1997 | 240.20 | 1.1997 |
15 | 298.34 | -0.7600 | 298.34 | -0.7600 |
16 | 291.47 | -4.8729 | 291.42 | -4.9168 |
17 | 229.00 | -6.6945 | 228.98 | -6.7117 |
18 | 296.81 | -4.1049 | 296.81 | -4.1049 |
19 | 284.56 | -8.0851 | 284.56 | -8.0881 |
20 | 363.80 | -7.5115 | 363.80 | -7.5118 |
21 | 253.08 | -2.3062 | 253.16 | -2.2257 |
22 | 237.40 | 3.2916 | 237.40 | 3.2916 |
23 | 231.04 | 4.6775 | 231.04 | 4.6763 |
24 | 223.36 | -4.4656 | 223.25 | -4.5720 |
25 | 238.08 | -1.2182 | 238.08 | -1.2183 |
26 | 291.77 | -2.6905 | 291.77 | -2.6909 |
27 | 255.79 | -8.7918 | 255.77 | -8.8138 |
28 | 234.91 | -8.8025 | 234.88 | -8.8281 |
29 | 322.27 | -0.7121 | 322.27 | -0.7121 |
30 | 362.81 | 3.4454 | 362.81 | 3.4454 |
31 | 285.49 | 7.7631 | 285.49 | 7.7634 |
32 | 247.66 | 4.8055 | 247.66 | 4.8055 |
33 | 221.37 | 5.6328 | 221.37 | 5.6342 |
34 | 261.43 | -3.6524 | 261.43 | -3.6481 |
35 | 287.95 | -3.7479 | 287.95 | -3.7463 |
36 | 259.45 | -1.6991 | 259.45 | -1.6987 |
MD | -0.55 | -0.55 | ||
MAD | 4.11 | 4.12 | ||
RMSD | 4.86 | 4.86 |