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TAUT15 results

Density functional: PBEhPBE

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 1a 1b -1 1 4.30 3.57 2.63 3.31
2 2a 2b -1 1 6.56 5.05 4.82 5.23
3 3a 3b -1 1 -5.44 -0.91 -1.08 -0.84
4 3a 3c -1 1 5.25 4.22 3.37 3.92
5 3a 3d -1 1 13.03 1.14 0.96 1.13
6 4a 4b -1 1 0.93 -2.51 -2.76 -2.54
7 5a 5b -1 1 0.74 -2.43 -2.70 -2.50
8 5a 5c -1 1 1.45 -1.36 -1.86 -1.49
9 6a 6b -1 1 -0.17 -1.27 -1.62 -1.34
10 6a 6c -1 1 -0.87 -1.43 -1.82 -1.54
11 6a 6d -1 1 2.85 -0.28 -0.31 -0.33
i12 7a 7b -1 1 2.15 0.43 0.43 0.39
13 8a 8b -1 1 0.55 -0.00 -0.06 -0.03
14 9a 9b -1 1 0.95 1.34 1.42 1.39
15 10a 10b -1 1 -0.45 -2.38 -2.54 -2.36
MD 0.21 -0.08 0.16
MAD 1.89 1.89 1.89
RMSD 2.36 2.26 2.34