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.
B3LYP | B3LYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 2.20 | -7.6091 | 6.84 | -2.9713 |
2 | 3.84 | -5.8157 | 7.38 | -2.2762 |
3 | 3.01 | -8.3603 | 7.94 | -3.4331 |
4 | 2.77 | -6.2728 | 6.57 | -2.4732 |
5 | 4.42 | -4.2902 | 7.06 | -1.6518 |
6 | 5.48 | -5.4269 | 8.83 | -2.0825 |
7 | 4.28 | -8.7697 | 9.68 | -3.3674 |
8 | 4.91 | -6.9847 | 9.18 | -2.7080 |
9 | 3.89 | -9.6388 | 9.66 | -3.8744 |
10 | 2.08 | -9.3452 | 7.83 | -3.6046 |
11 | 1.20 | -11.7662 | 8.07 | -4.9008 |
12 | 1.85 | -10.9193 | 8.53 | -4.2444 |
13 | 3.76 | -7.4698 | 8.32 | -2.9063 |
14 | 2.27 | -7.8909 | 7.13 | -3.0304 |
15 | -1.76 | -16.8125 | 7.88 | -7.1730 |
16 | -0.81 | -3.1908 | -0.45 | -2.8281 |
17 | 5.54 | -5.1346 | 7.55 | -3.1245 |
18 | 1.26 | -5.0871 | 2.81 | -3.5422 |
19 | 7.47 | -7.4128 | 10.84 | -4.0357 |
20 | 1.60 | -9.0509 | 5.42 | -5.2302 |
21 | 3.10 | -7.0126 | 5.85 | -4.2575 |
22 | 0.67 | -8.4562 | 4.29 | -4.8392 |
23 | 2.98 | -7.4962 | 6.12 | -4.3597 |
24 | 2.78 | -7.0379 | 5.56 | -4.2603 |
25 | 4.66 | -14.6436 | 11.00 | -8.2975 |
26 | -5.01 | -14.6765 | 2.07 | -7.5965 |
27 | 2.53 | -12.6580 | 8.18 | -7.0094 |
28 | 12.80 | -13.2518 | 18.66 | -7.3878 |
29 | 9.28 | -14.1721 | 15.87 | -7.5839 |
30 | 10.83 | -17.1296 | 19.26 | -8.6950 |
31 | 11.58 | -13.8276 | 19.02 | -6.3896 |
32 | 12.05 | -15.5117 | 16.74 | -10.8205 |
33 | 17.05 | -22.5053 | 25.97 | -13.5863 |
34 | 8.64 | -23.7789 | 18.02 | -14.4036 |
35 | 22.08 | -29.3558 | 35.37 | -16.0737 |
36 | 20.83 | -26.2331 | 28.68 | -18.3828 |
MD | -11.25 | -5.93 | ||
MAD | 11.25 | 5.93 | ||
RMSD | 12.86 | 7.19 |