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IL16 results

Density functional: revTPSSh

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 2.45 -0.36 -0.43
2 144 144A 144B 1 -1 -1 -120.80 2.76 -0.11 0.32
3 147 147A 147B 1 -1 -1 -116.91 2.57 -0.31 0.14
4 148 148A 148B 1 -1 -1 -105.01 2.20 1.12 0.79
5 150 150A 150B 1 -1 -1 -104.44 2.71 0.67 0.95
6 152 152A 152B 1 -1 -1 -87.42 3.26 0.06 0.54
7 187 187A 187B 1 -1 -1 -114.00 3.43 1.23 1.01
8 202 202A 202B 1 -1 -1 -113.51 3.21 1.39 1.08
9 212 212A 212B 1 -1 -1 -114.91 2.64 1.13 0.84
10 213 213A 213B 1 -1 -1 -112.75 2.79 0.17 0.71
11 214 214A 214B 1 -1 -1 -104.47 3.96 -0.50 0.27
12 227 227A 227B 1 -1 -1 -118.19 2.30 0.77 0.57
13 228 228A 228B 1 -1 -1 -112.02 1.72 -0.31 0.21
14 229 229A 229B 1 -1 -1 -106.53 2.98 -0.56 0.12
15 230 230A 230B 1 -1 -1 -110.98 2.82 0.19 0.40
16 231 231A 231B 1 -1 -1 -102.37 2.40 -0.70 -0.42
MD 2.76 0.24 0.44
MAD 2.76 0.60 0.55
RMSD 2.81 0.73 0.63