back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to CHB6 main page   back to O3LYP main page

CHB6 results

Density functional: O3LYP

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 22 22A 22B 1 -1 -1 -34.43 -2.02 -2.12 -2.97
2 23 23A 23B 1 -1 -1 -23.83 -1.36 -1.78 -2.72
3 24 24A 24B 1 -1 -1 -17.83 -0.08 -0.75 -1.86
4 25 25A 25B 1 -1 -1 -39.09 -2.98 -3.35 -5.70
5 26 26A 26B 1 -1 -1 -25.63 -0.74 -2.01 -5.99
6 27 27A 27B 1 -1 -1 -19.90 2.16 0.35 -4.32
MD -0.84 -1.61 -3.93
MAD 1.56 1.73 3.93
RMSD 1.83 1.98 4.22