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.
M062x | M062x-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -14.84 | 0.3622 | -14.81 | 0.3873 |
2 | 0.87 | -1.0282 | 0.87 | -1.0321 |
3 | 5.47 | -1.3288 | 5.47 | -1.3277 |
4 | -1.79 | -8.7901 | -1.79 | -8.7853 |
5 | -0.68 | -0.7813 | -0.67 | -0.7699 |
6 | 0.75 | -0.6463 | 0.76 | -0.6414 |
7 | -3.95 | -0.7513 | -3.95 | -0.7479 |
8 | -2.15 | -0.8510 | -2.15 | -0.8476 |
9 | -2.51 | -0.7123 | -2.51 | -0.7076 |
10 | -17.37 | 0.1313 | -17.36 | 0.1388 |
11 | -10.81 | -0.8100 | -10.81 | -0.8087 |
12 | -8.33 | 0.2680 | -8.33 | 0.2688 |
13 | -7.01 | -0.7052 | -7.00 | -0.6989 |
14 | -7.01 | -0.7066 | -6.99 | -0.6904 |
15 | -7.27 | -0.6713 | -7.25 | -0.6544 |
16 | -7.21 | -0.8100 | -7.21 | -0.8054 |
17 | -3.72 | -0.7159 | -3.70 | -0.7024 |
18 | -4.45 | -0.5483 | -4.45 | -0.5482 |
19 | -12.79 | -0.7857 | -12.79 | -0.7854 |
20 | 3.94 | -0.7631 | 3.94 | -0.7621 |
21 | -13.43 | -0.8346 | -13.43 | -0.8291 |
22 | -11.64 | -0.5434 | -11.63 | -0.5324 |
23 | -9.29 | -0.6923 | -9.29 | -0.6900 |
24 | -13.49 | -0.6916 | -13.48 | -0.6825 |
25 | -4.00 | -0.6999 | -4.00 | -0.6983 |
26 | -4.31 | -0.4131 | -4.29 | -0.3938 |
27 | -3.74 | -1.0411 | -3.74 | -1.0360 |
28 | -6.58 | -0.6769 | -6.57 | -0.6666 |
29 | -7.01 | -0.8121 | -7.00 | -0.7951 |
30 | -5.23 | -1.0334 | -5.23 | -1.0332 |
31 | 0.12 | -0.5769 | 0.13 | -0.5738 |
32 | -11.13 | -0.3328 | -11.12 | -0.3233 |
33 | -8.80 | -0.4029 | -8.79 | -0.3950 |
34 | 2.15 | -0.5472 | 2.15 | -0.5460 |
35 | -9.75 | -0.3460 | -9.75 | -0.3453 |
36 | -0.34 | -0.3384 | -0.32 | -0.3234 |
37 | -3.30 | -0.4038 | -3.30 | -0.3961 |
38 | -24.51 | -2.0128 | -24.51 | -2.0113 |
39 | -26.76 | -2.6631 | -26.76 | -2.6580 |
40 | -28.42 | -3.0155 | -28.41 | -3.0115 |
41 | -13.00 | 0.0951 | -13.00 | 0.1010 |
42 | -8.01 | -1.6120 | -8.02 | -1.6199 |
43 | -2.91 | -0.6134 | -2.89 | -0.5905 |
MD | -0.95 | -0.94 | ||
MAD | 0.99 | 0.99 | ||
RMSD | 1.66 | 1.66 |