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ALKBDE10 results

Density functional: BPBE

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 bef be f -1 1 1 138.7 5.37 5.38 5.87
2 beo be o -1 1 1 106.6 9.91 9.91 10.62
3 cao ca o -1 1 1 96.2 26.99 26.99 28.25
4 hf h f -1 1 1 142.1 -2.08 -2.08 -1.95
5 kf k f -1 1 1 117.5 0.54 0.68 1.03
6 lif li f -1 1 1 139.2 -4.09 -4.08 -3.77
7 lio li o -1 1 1 82.5 -0.45 -0.44 0.02
8 mgo mg o -1 1 1 62.2 2.89 2.90 3.85
9 mgs mg s -1 1 1 56.7 -2.86 -2.85 -0.43
10 nao na o -1 1 1 65.2 -2.50 -2.43 -1.95
MD 3.37 3.40 4.15
MAD 5.77 5.77 5.77
RMSD 9.48 9.48 9.92