back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to IDISP main page   back to BP86 main page

IDISP results

Density functional: BP86

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 antdimer ant 1 -2 -9.15 29.03 9.91 4.92
2 pxylene pc22 h2 2 -1 -2 -60.28 -10.03 3.55 6.39
3 octane1 octane2 1 -1 -1.21 7.86 1.54 1.21
4 undecan1 undecan2 1 -1 9.10 13.77 2.06 0.70
5 F14f F14l -1 1 -3.64 -3.46 0.75 0.90
6 F22f F22l -1 1 -1.96 -14.99 4.27 2.50
MD 3.70 3.68 2.77
MAD 13.19 3.68 2.77
RMSD 15.45 4.76 3.51