back to GMTKN24 main page
back to previous page

The DARC subset - Results for B3LYP

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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.

B3LYP B3LYP-D
# Result Res. - Ref. Result Res. - Ref.
1 -33.67 10.1341 -38.93 4.8731
2 -53.13 6.1673 -55.89 3.4053
3 -15.15 14.8470 -22.07 7.9310
4 -21.62 11.4771 -26.10 7.0041
5 -22.45 14.0543 -30.38 6.1213
6 -36.88 11.3197 -42.00 6.1957
7 4.20 18.6041 -4.43 9.9681
8 1.79 17.9946 -6.33 9.8726
9 1.55 18.7458 -7.45 9.7528
10 -1.14 18.0617 -9.57 9.6297
11 -12.92 18.6804 -23.23 8.3734
12 -13.73 18.3674 -24.09 8.0114
13 -15.23 18.8695 -25.94 8.1625
14 -15.99 18.4136 -26.70 7.7026
MD 15.41 7.64
MAD 15.41 7.64
RMSD 15.92 7.87
max 18.87 9.97
min 6.17 3.41