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CHB6 results

Density functional: B98

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 -0.89 -1.00 -1.87
2 23 23A 23B 1 -1 -1 -23.83 -0.47 -0.91 -1.84
3 24 24A 24B 1 -1 -1 -17.83 0.20 -0.51 -1.51
4 25 25A 25B 1 -1 -1 -39.09 -0.87 -1.29 -3.70
5 26 26A 26B 1 -1 -1 -25.63 0.52 -0.83 -4.46
6 27 27A 27B 1 -1 -1 -19.90 2.34 0.41 -3.09
MD 0.14 -0.69 -2.75
MAD 0.88 0.83 2.75
RMSD 1.12 0.88 2.95