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IL16 results

Density functional: TPSS0

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)
1 008 008A 008B 1 -1 -1 -100.41 3.52 0.58 0.44
2 144 144A 144B 1 -1 -1 -120.80 2.40 -0.73 -0.39
3 147 147A 147B 1 -1 -1 -116.91 2.48 -0.65 -0.30
4 148 148A 148B 1 -1 -1 -105.01 2.00 0.85 0.47
5 150 150A 150B 1 -1 -1 -104.44 2.53 0.36 0.51
6 152 152A 152B 1 -1 -1 -87.42 3.37 -0.04 0.38
7 187 187A 187B 1 -1 -1 -114.00 3.46 1.10 0.87
8 202 202A 202B 1 -1 -1 -113.51 3.22 1.21 0.92
9 212 212A 212B 1 -1 -1 -114.91 2.46 0.80 0.51
10 213 213A 213B 1 -1 -1 -112.75 2.93 0.12 0.51
11 214 214A 214B 1 -1 -1 -104.47 4.68 -0.15 0.54
12 227 227A 227B 1 -1 -1 -118.19 1.99 0.34 0.09
13 228 228A 228B 1 -1 -1 -112.02 2.14 -0.02 0.34
14 229 229A 229B 1 -1 -1 -106.53 3.33 -0.50 0.12
15 230 230A 230B 1 -1 -1 -110.98 2.32 -0.53 -0.36
16 231 231A 231B 1 -1 -1 -102.37 2.79 -0.52 -0.41
MD 2.85 0.14 0.27
MAD 2.85 0.53 0.45
RMSD 2.93 0.63 0.49