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.
B2PLYP | B2PLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 6.10 | -3.7059 | 8.59 | -1.2180 |
2 | 6.85 | -2.8127 | 8.77 | -0.8949 |
3 | 7.35 | -4.0181 | 10.00 | -1.3667 |
4 | 5.98 | -3.0645 | 8.02 | -1.0168 |
5 | 6.62 | -2.0861 | 8.07 | -0.6409 |
6 | 8.26 | -2.6509 | 10.09 | -0.8161 |
7 | 8.81 | -4.2408 | 11.74 | -1.3149 |
8 | 8.50 | -3.3938 | 10.82 | -1.0671 |
9 | 8.87 | -4.6573 | 11.99 | -1.5432 |
10 | 6.83 | -4.6041 | 9.91 | -1.5201 |
11 | 7.22 | -5.7456 | 10.91 | -2.0570 |
12 | 7.45 | -5.3231 | 11.06 | -1.7143 |
13 | 7.56 | -3.6682 | 10.03 | -1.1992 |
14 | 6.27 | -3.8880 | 8.90 | -1.2609 |
15 | 6.80 | -8.2531 | 12.05 | -3.0038 |
16 | 0.85 | -1.5306 | 1.01 | -1.3701 |
17 | 8.39 | -2.2755 | 9.46 | -1.2106 |
18 | 3.92 | -2.4262 | 4.72 | -1.6270 |
19 | 11.51 | -3.3687 | 13.33 | -1.5539 |
20 | 6.35 | -4.3048 | 8.37 | -2.2773 |
21 | 6.79 | -3.3191 | 8.24 | -1.8656 |
22 | 5.07 | -4.0607 | 6.99 | -2.1399 |
23 | 6.91 | -3.5718 | 8.57 | -1.9121 |
24 | 6.49 | -3.3253 | 7.96 | -1.8627 |
25 | 12.40 | -6.9004 | 15.78 | -3.5175 |
26 | 2.68 | -6.9870 | 6.44 | -3.2290 |
27 | 9.19 | -6.0022 | 12.19 | -2.9975 |
28 | 19.99 | -6.0619 | 23.15 | -2.8986 |
29 | 16.91 | -6.5438 | 20.44 | -3.0149 |
30 | 19.88 | -8.0809 | 24.42 | -3.5400 |
31 | 18.81 | -6.6016 | 22.86 | -2.5525 |
32 | 20.72 | -6.8448 | 23.17 | -4.3920 |
33 | 29.46 | -10.0988 | 34.23 | -5.3309 |
34 | 21.46 | -10.9637 | 26.44 | -5.9763 |
35 | 38.24 | -13.1955 | 45.41 | -6.0343 |
36 | 35.51 | -11.5501 | 39.62 | -7.4365 |
MD | -5.28 | -2.43 | ||
MAD | 5.28 | 2.43 | ||
RMSD | 5.97 | 2.91 |