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ALKBDE10 results

Density functional: τHCTHhyb

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 -0.25 -0.25 0.15
2 beo be o -1 1 1 106.6 3.85 3.85 4.49
3 cao ca o -1 1 1 96.2 16.19 16.19 18.57
4 hf h f -1 1 1 142.1 -3.00 -3.00 -2.93
5 kf k f -1 1 1 117.5 5.57 5.67 6.51
6 lif li f -1 1 1 139.2 -2.04 -2.03 -1.68
7 lio li o -1 1 1 82.5 0.19 0.20 0.76
8 mgo mg o -1 1 1 62.2 -4.76 -4.75 -3.50
9 mgs mg s -1 1 1 56.7 -3.94 -3.93 1.92
10 nao na o -1 1 1 65.2 0.69 0.74 1.61
MD 1.25 1.27 2.59
MAD 4.05 4.06 4.21
RMSD 6.00 6.01 6.62