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ALKBDE10 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 bef be f -1 1 1 138.7 -0.57 -0.57 -0.24
2 beo be o -1 1 1 106.6 2.78 2.79 3.29
3 cao ca o -1 1 1 96.2 9.19 9.20 10.89
4 hf h f -1 1 1 142.1 -4.38 -4.38 -4.32
5 kf k f -1 1 1 117.5 0.51 0.62 1.17
6 lif li f -1 1 1 139.2 -4.43 -4.42 -4.15
7 lio li o -1 1 1 82.5 -0.10 -0.09 0.33
8 mgo mg o -1 1 1 62.2 -7.88 -7.88 -6.94
9 mgs mg s -1 1 1 56.7 -4.19 -4.18 -0.16
10 nao na o -1 1 1 65.2 -1.63 -1.58 -0.97
MD -1.07 -1.05 -0.11
MAD 3.57 3.57 3.25
RMSD 4.63 4.62 4.65