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.
PBE0 | PBE0-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.82 | 0.2176 | 0.65 | 0.0480 |
2 | 0.85 | 0.2383 | 0.66 | 0.0488 |
3 | 1.61 | 0.6476 | 1.09 | 0.1313 |
4 | 3.40 | 0.5877 | 2.93 | 0.1125 |
5 | 0.84 | 0.2473 | 0.63 | 0.0370 |
6 | 0.87 | 0.2693 | 0.66 | 0.0570 |
7 | 1.66 | 0.7254 | 1.06 | 0.1290 |
8 | 1.72 | 0.5421 | 1.28 | 0.1058 |
9 | 1.75 | 0.4467 | 1.37 | 0.0655 |
10 | 2.40 | 1.1519 | 1.47 | 0.2159 |
11 | 3.30 | 0.6637 | 2.72 | 0.0926 |
12 | 3.38 | 0.6379 | 2.84 | 0.1030 |
13 | 4.14 | 0.8576 | 3.42 | 0.1403 |
14 | 4.19 | 1.1040 | 3.20 | 0.1202 |
15 | 6.05 | 1.1264 | 5.07 | 0.1493 |
MD | 0.63 | 0.10 | ||
MAD | 0.63 | 0.10 | ||
RMSD | 0.70 | 0.11 |