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CHB6 results

Density functional: X3LYP

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 -2.00 -2.07 -2.84
2 23 23A 23B 1 -1 -1 -23.83 -1.38 -1.61 -2.47
3 24 24A 24B 1 -1 -1 -17.83 -0.17 -0.50 -1.51
4 25 25A 25B 1 -1 -1 -39.09 -1.13 -1.32 -2.99
5 26 26A 26B 1 -1 -1 -25.63 0.28 -0.44 -3.20
6 27 27A 27B 1 -1 -1 -19.90 2.70 1.82 -1.36
MD -0.28 -0.69 -2.39
MAD 1.28 1.29 2.39
RMSD 1.56 1.44 2.50