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.
PBEsol | PBEsol-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 306.63 | -8.2670 | 306.63 | -8.2670 |
2 | 126.14 | 2.8424 | 126.14 | 2.8424 |
3 | 205.07 | -9.8345 | 205.07 | -9.8345 |
4 | 197.31 | 6.9119 | 197.31 | 6.9119 |
5 | 265.11 | 5.5051 | 265.11 | 5.5051 |
6 | 339.83 | 4.5272 | 339.83 | 4.5272 |
7 | 318.92 | 5.1161 | 318.92 | 5.1161 |
8 | 405.19 | 3.4920 | 405.19 | 3.4920 |
9 | 120.86 | 2.3611 | 120.86 | 2.3611 |
10 | 173.56 | -2.7395 | 173.56 | -2.7395 |
11 | 139.06 | 1.0650 | 139.06 | 1.0650 |
12 | 188.38 | 0.3820 | 188.38 | 0.3820 |
13 | 241.58 | -0.3204 | 241.58 | -0.3204 |
14 | 239.13 | 0.1268 | 239.13 | 0.1268 |
15 | 298.63 | -0.4683 | 298.63 | -0.4683 |
16 | 285.08 | -11.2605 | 285.06 | -11.2819 |
17 | 235.01 | -0.6847 | 235.00 | -0.6931 |
18 | 303.92 | 3.0051 | 303.92 | 3.0051 |
19 | 291.29 | -1.3547 | 291.29 | -1.3562 |
20 | 371.34 | 0.0293 | 371.34 | 0.0292 |
21 | 246.92 | -8.4638 | 246.96 | -8.4239 |
22 | 235.46 | 1.3511 | 235.46 | 1.3510 |
23 | 228.80 | 2.4357 | 228.80 | 2.4351 |
24 | 224.91 | -2.9147 | 224.86 | -2.9660 |
25 | 238.68 | -0.6235 | 238.68 | -0.6236 |
26 | 292.37 | -2.0882 | 292.37 | -2.0884 |
27 | 260.54 | -4.0407 | 260.53 | -4.0523 |
28 | 239.11 | -4.5961 | 239.10 | -4.6087 |
29 | 318.06 | -4.9234 | 318.06 | -4.9234 |
30 | 353.17 | -6.1987 | 353.17 | -6.1987 |
31 | 279.82 | 2.0948 | 279.82 | 2.0949 |
32 | 244.67 | 1.8166 | 244.67 | 1.8166 |
33 | 215.76 | 0.0263 | 215.76 | 0.0270 |
34 | 255.28 | -9.7994 | 255.29 | -9.7973 |
35 | 282.99 | -8.7083 | 282.99 | -8.7075 |
36 | 257.93 | -3.2204 | 257.93 | -3.2202 |
MD | -1.32 | -1.32 | ||
MAD | 3.71 | 3.71 | ||
RMSD | 4.85 | 4.85 |