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CHB6 results

Density functional: B3PW91

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 -0.08 -0.18 -0.89
2 23 23A 23B 1 -1 -1 -23.83 0.43 0.00 -0.50
3 24 24A 24B 1 -1 -1 -17.83 1.13 0.45 0.06
4 25 25A 25B 1 -1 -1 -39.09 -0.18 -0.50 -1.28
5 26 26A 26B 1 -1 -1 -25.63 1.52 0.21 -0.59
6 27 27A 27B 1 -1 -1 -19.90 3.42 1.59 1.26
MD 1.04 0.26 -0.32
MAD 1.13 0.49 0.76
RMSD 1.61 0.71 0.88