back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to TAUT15 main page   back to XLYP main page

TAUT15 results

Density functional: XLYP

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 1.56 -0.07 1.38
2 2a 2b -1 1 6.56 2.69 2.29 3.46
3 3a 3b -1 1 -5.44 -1.65 -1.95 -1.43
4 3a 3c -1 1 5.25 1.86 0.33 1.73
5 3a 3d -1 1 13.03 0.35 0.03 0.50
6 4a 4b -1 1 0.93 -2.69 -3.18 -2.68
7 5a 5b -1 1 0.74 -2.70 -3.25 -2.82
8 5a 5c -1 1 1.45 -1.85 -2.82 -2.09
9 6a 6b -1 1 -0.17 -1.60 -2.30 -1.75
10 6a 6c -1 1 -0.87 -1.69 -2.45 -1.97
11 6a 6d -1 1 2.85 -0.38 -0.43 -0.52
i12 7a 7b -1 1 2.15 -0.01 -0.06 -0.16
13 8a 8b -1 1 0.55 0.05 -0.05 0.01
14 9a 9b -1 1 0.95 2.13 2.27 2.33
15 10a 10b -1 1 -0.45 -1.67 -1.99 -1.45
MD -0.37 -0.91 -0.36
MAD 1.53 1.57 1.62
RMSD 1.77 1.97 1.89