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ALKBDE10 results

Density functional: MPW2PLYP

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 2.63 2.63 2.74
2 beo be o -1 1 1 106.6 3.85 3.85 4.00
3 cao ca o -1 1 1 96.2 2.66 2.66 2.91
4 hf h f -1 1 1 142.1 -3.10 -3.10 -3.07
5 kf k f -1 1 1 117.5 -2.38 -2.33 -2.28
6 lif li f -1 1 1 139.2 -2.43 -2.43 -2.37
7 lio li o -1 1 1 82.5 0.44 0.45 0.54
8 mgo mg o -1 1 1 62.2 -3.46 -3.46 -3.27
9 mgs mg s -1 1 1 56.7 -7.60 -7.60 -7.11
10 nao na o -1 1 1 65.2 -4.13 -4.11 -4.02
MD -1.35 -1.34 -1.19
MAD 3.27 3.26 3.23
RMSD 3.70 3.70 3.60