All results were obtained with the aug-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.
PTPSS | PTPSS-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 27.40 | -1.8018 | 27.40 | -1.8018 |
2 | 32.66 | -1.0427 | 32.66 | -1.0427 |
3 | 76.48 | -1.9187 | 76.48 | -1.9187 |
4 | 30.53 | -1.5740 | 30.53 | -1.5740 |
5 | 17.81 | 0.5099 | 17.81 | 0.5099 |
6 | 47.51 | -0.4905 | 47.51 | -0.4905 |
7 | 82.15 | -1.3483 | 82.15 | -1.3483 |
8 | 27.56 | -0.3420 | 27.56 | -0.3419 |
9 | 12.27 | -1.1259 | 12.26 | -1.1386 |
10 | -1.52 | -2.7222 | -1.54 | -2.7355 |
11 | 6.59 | -1.7083 | 6.59 | -1.7083 |
12 | 14.82 | -1.9818 | 14.82 | -1.9822 |
13 | 39.73 | -1.9668 | 39.73 | -1.9668 |
14 | 28.14 | -1.1585 | 28.14 | -1.1584 |
15 | 25.21 | 0.1097 | 25.21 | 0.1147 |
16 | 29.79 | -1.6139 | 29.76 | -1.6360 |
17 | 22.45 | -1.0533 | 22.45 | -1.0533 |
18 | 26.99 | -1.8060 | 27.00 | -1.8043 |
19 | 51.79 | -2.4126 | 51.79 | -2.4125 |
20 | 10.05 | 0.5490 | 10.05 | 0.5495 |
21 | -5.13 | -4.9285 | -5.13 | -4.9281 |
22 | 89.81 | 0.3080 | 89.81 | 0.3080 |
23 | 24.12 | -0.7776 | 24.12 | -0.7772 |
24 | 36.67 | -1.3287 | 36.67 | -1.3265 |
25 | 56.99 | 2.2894 | 57.07 | 2.3695 |
MD | -1.17 | -1.17 | ||
MAD | 1.47 | 1.48 | ||
RMSD | 1.78 | 1.78 |