All results were obtained with the def2-TZVPP and def2-QZVP basis sets and extrapolated to the CBS limit.
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.
S2-MP2 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | -3.80 | -2.8447 |
2 | -0.11 | 1.9227 |
3 | -1.54 | 1.0120 |
4 | -4.87 | -0.9933 |
5 | -9.24 | -2.2322 |
6 | -8.87 | 1.0894 |
7 | -17.04 | 3.0917 |
8 | -23.16 | 2.2121 |
9 | -29.09 | -2.6686 |
10 | -25.03 | 1.8157 |
11 | -29.64 | -3.3132 |
12 | -29.81 | -0.5799 |
13 | -33.55 | -0.8165 |
14 | -34.73 | -0.8241 |
15 | -39.27 | -0.3976 |
16 | -51.15 | -4.0656 |
17 | -46.93 | 1.4851 |
18 | -57.64 | 2.8337 |
19 | -66.66 | -1.8796 |
20 | -72.34 | -3.6211 |
21 | -77.52 | 3.2167 |
22 | -116.32 | -7.2646 |
23 | -141.96 | -7.6658 |
24 | -155.25 | -3.6764 |
25 | -225.92 | -13.2219 |
MD | -1.50 | |
MAD | 2.99 | |
RMSD | 4.06 |