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. J. Chem. Theory Comput. 2011, 7, 291-309.
XYG3 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | -45.08 | -1.2813 |
2 | -59.46 | -0.1602 |
3 | -28.54 | 1.4621 |
4 | -30.96 | 2.1410 |
5 | -36.42 | 0.0788 |
6 | -46.93 | 1.2738 |
7 | -10.69 | 3.7093 |
8 | -12.73 | 3.4731 |
9 | -13.44 | 3.7617 |
10 | -15.70 | 3.4975 |
11 | -29.62 | 1.9809 |
12 | -30.13 | 1.9652 |
13 | -32.03 | 2.0734 |
14 | -32.44 | 1.9617 |
MD | 1.85 | |
MAD | 2.06 | |
RMSD | 2.36 |