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.
MP2 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | -3.90 | -2.9397 |
2 | -0.35 | 1.6754 |
3 | -1.01 | 1.5402 |
4 | -4.55 | -0.6732 |
5 | -9.67 | -2.6639 |
6 | -8.96 | 0.9960 |
7 | -17.95 | 2.1767 |
8 | -23.32 | 2.0487 |
9 | -29.58 | -3.1593 |
10 | -25.25 | 1.5973 |
11 | -28.66 | -2.3257 |
12 | -30.50 | -1.2660 |
13 | -34.53 | -1.8018 |
14 | -35.25 | -1.3428 |
15 | -40.95 | -2.0799 |
16 | -52.39 | -5.3141 |
17 | -47.33 | 1.0899 |
18 | -58.56 | 1.9080 |
19 | -67.97 | -3.1914 |
20 | -73.15 | -4.4320 |
21 | -77.32 | 3.4248 |
22 | -118.26 | -9.1983 |
23 | -144.37 | -10.0807 |
24 | -159.00 | -7.4284 |
25 | -228.19 | -15.4935 |
MD | -2.28 | |
MAD | 3.59 | |
RMSD | 4.97 |