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.
MPWB1K | MPWB1K-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -63.39 | 1.6895 | -63.30 | 1.7768 |
2 | -23.42 | 3.2248 | -23.14 | 3.4987 |
3 | -109.49 | -5.5764 | -109.48 | -5.5746 |
4 | -55.13 | -2.3931 | -55.40 | -2.6643 |
5 | -38.28 | -5.6286 | -38.21 | -5.5646 |
6 | -30.05 | -3.3197 | -30.04 | -3.3055 |
7 | -22.45 | -2.3427 | -22.54 | -2.4306 |
8 | -40.30 | -4.0604 | -40.08 | -3.8430 |
9 | -0.78 | -4.7544 | -0.80 | -4.7701 |
10 | -22.37 | -2.8637 | -22.45 | -2.9357 |
11 | -42.34 | -2.3124 | -42.49 | -2.4555 |
12 | -29.37 | -3.2482 | -30.25 | -4.1340 |
13 | -12.61 | 2.4434 | -12.62 | 2.4321 |
14 | -0.76 | 2.2353 | -0.76 | 2.2361 |
15 | -15.20 | 0.9022 | -15.20 | 0.8995 |
16 | -5.25 | -2.0529 | -5.27 | -2.0679 |
17 | -9.94 | 2.9551 | -9.93 | 2.9674 |
18 | -8.21 | 1.2871 | -8.21 | 1.2941 |
19 | -6.02 | 0.1824 | -6.03 | 0.1682 |
20 | -14.42 | 2.0780 | -14.23 | 2.2701 |
21 | -29.58 | 2.0197 | -29.58 | 2.0195 |
22 | 8.56 | 2.9603 | 8.58 | 2.9751 |
23 | -19.97 | 0.1258 | -19.91 | 0.1878 |
24 | -3.31 | -0.9074 | -3.31 | -0.9072 |
25 | -11.86 | 1.9362 | -11.84 | 1.9552 |
26 | 2.54 | 3.1427 | 2.54 | 3.1434 |
27 | -15.16 | -0.7554 | -15.17 | -0.7661 |
28 | -10.68 | 0.1217 | -10.87 | -0.0688 |
29 | -6.21 | 0.7910 | -6.02 | 0.9760 |
30 | -1.73 | 1.5681 | -1.73 | 1.5732 |
MD | -0.35 | -0.37 | ||
MAD | 2.33 | 2.40 | ||
RMSD | 2.73 | 2.79 |