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IL16 results

Density functional: B3LYP

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 5.39 1.56 1.36
2 144 144A 144B 1 -1 -1 -120.80 3.59 -0.26 0.05
3 147 147A 147B 1 -1 -1 -116.91 3.50 -0.35 -0.02
4 148 148A 148B 1 -1 -1 -105.01 3.48 2.02 1.50
5 150 150A 150B 1 -1 -1 -104.44 3.91 1.20 1.33
6 152 152A 152B 1 -1 -1 -87.42 4.44 0.22 0.65
7 187 187A 187B 1 -1 -1 -114.00 4.76 1.76 1.39
8 202 202A 202B 1 -1 -1 -113.51 4.20 1.68 1.22
9 212 212A 212B 1 -1 -1 -114.91 3.54 1.46 1.01
10 213 213A 213B 1 -1 -1 -112.75 4.15 0.65 1.06
11 214 214A 214B 1 -1 -1 -104.47 5.85 -0.17 0.55
12 227 227A 227B 1 -1 -1 -118.19 3.27 1.15 0.78
13 228 228A 228B 1 -1 -1 -112.02 3.03 0.32 0.74
14 229 229A 229B 1 -1 -1 -106.53 4.16 -0.59 0.07
15 230 230A 230B 1 -1 -1 -110.98 3.07 -0.39 -0.32
16 231 231A 231B 1 -1 -1 -102.37 3.95 -0.18 -0.15
MD 4.02 0.63 0.70
MAD 4.02 0.87 0.76
RMSD 4.09 1.08 0.92