back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to DIPCS10 main page   back to B97-1 main page

DIPCS10 results

Density functional: B97-1

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 -11.68 -11.65 -11.62
2 c2h6 c2h6_2+ -1 1 667.1 -4.93 -4.79 -4.91
3 c2h4 c2h4_2+ -1 1 655.8 -10.45 -10.44 -10.43
4 n2h2 n2h2_2+ -1 1 626.9 2.56 2.51 2.58
5 nh3 nh3_2+ -1 1 776.5 -3.11 -3.17 -3.11
6 ch2o ch2o_2+ -1 1 747.6 -1.06 -1.29 -1.08
7 h2s h2s_2+ -1 1 733.0 -2.55 -2.58 -2.55
8 ph3 ph3_2+ -1 1 649.6 -3.66 -3.79 -3.64
9 mg mg_2+ -1 1 522.1 1.56 1.56 1.56
10 be be_2+ -1 1 634.8 -4.02 -4.02 -4.02
MD -3.73 -3.77 -3.72
MAD 4.56 4.58 4.55
RMSD 5.71 5.71 5.69