back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to IL16 main page   back to PBE0 main page

IL16 results

Density functional: PBE0

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 2.49 0.26 0.29
2 144 144A 144B 1 -1 -1 -120.80 1.43 -1.04 -0.70
3 147 147A 147B 1 -1 -1 -116.91 1.41 -1.06 -0.71
4 148 148A 148B 1 -1 -1 -105.01 0.89 -0.01 -0.22
5 150 150A 150B 1 -1 -1 -104.44 1.65 -0.06 0.13
6 152 152A 152B 1 -1 -1 -87.42 2.51 -0.22 0.18
7 187 187A 187B 1 -1 -1 -114.00 1.97 0.16 0.06
8 202 202A 202B 1 -1 -1 -113.51 1.57 0.03 -0.12
9 212 212A 212B 1 -1 -1 -114.91 1.04 -0.23 -0.38
10 213 213A 213B 1 -1 -1 -112.75 1.87 -0.33 0.05
11 214 214A 214B 1 -1 -1 -104.47 3.45 -0.32 0.32
12 227 227A 227B 1 -1 -1 -118.19 0.68 -0.57 -0.68
13 228 228A 228B 1 -1 -1 -112.02 1.35 -0.34 0.01
14 229 229A 229B 1 -1 -1 -106.53 2.26 -0.75 -0.19
15 230 230A 230B 1 -1 -1 -110.98 1.41 -0.88 -0.68
16 231 231A 231B 1 -1 -1 -102.37 1.72 -0.89 -0.65
MD 1.73 -0.39 -0.21
MAD 1.73 0.45 0.34
RMSD 1.86 0.57 0.42