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DIPCS10 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 c4h4 c4h4_2+ -1 1 529.2 -5.03 -5.00 -4.95
2 c2h6 c2h6_2+ -1 1 667.1 -2.49 -2.37 -2.43
3 c2h4 c2h4_2+ -1 1 655.8 -4.23 -4.27 -4.21
4 n2h2 n2h2_2+ -1 1 626.9 5.06 5.00 5.10
5 nh3 nh3_2+ -1 1 776.5 3.16 3.09 3.16
6 ch2o ch2o_2+ -1 1 747.6 3.09 2.82 3.06
7 h2s h2s_2+ -1 1 733.0 2.96 2.93 2.96
8 ph3 ph3_2+ -1 1 649.6 0.82 0.62 0.84
9 mg mg_2+ -1 1 522.1 2.87 2.87 2.87
10 be be_2+ -1 1 634.8 -1.72 -1.72 -1.72
MD 0.45 0.40 0.47
MAD 3.14 3.07 3.13
RMSD 3.39 3.34 3.38