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ALKBDE10 results

Density functional: B2PLYP

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 3.00 3.01 3.20
2 beo be o -1 1 1 106.6 5.80 5.80 6.09
3 cao ca o -1 1 1 96.2 5.92 5.92 6.53
4 hf h f -1 1 1 142.1 -2.42 -2.42 -2.37
5 kf k f -1 1 1 117.5 -1.59 -1.52 -1.35
6 lif li f -1 1 1 139.2 -1.92 -1.91 -1.78
7 lio li o -1 1 1 82.5 0.55 0.55 0.75
8 mgo mg o -1 1 1 62.2 0.16 0.16 0.58
9 mgs mg s -1 1 1 56.7 -6.76 -6.75 -5.53
10 nao na o -1 1 1 65.2 -3.82 -3.79 -3.57
MD -0.11 -0.10 0.25
MAD 3.19 3.18 3.17
RMSD 3.88 3.87 3.80