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IL16 results

Density functional: B3P86

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 3.41 0.35 0.40
2 144 144A 144B 1 -1 -1 -120.80 2.28 -1.10 -0.55
3 147 147A 147B 1 -1 -1 -116.91 2.20 -1.17 -0.61
4 148 148A 148B 1 -1 -1 -105.01 1.86 0.64 0.35
5 150 150A 150B 1 -1 -1 -104.44 2.44 0.16 0.43
6 152 152A 152B 1 -1 -1 -87.42 3.32 -0.27 0.15
7 187 187A 187B 1 -1 -1 -114.00 2.92 0.37 0.27
8 202 202A 202B 1 -1 -1 -113.51 2.56 0.38 0.24
9 212 212A 212B 1 -1 -1 -114.91 1.92 0.12 -0.00
10 213 213A 213B 1 -1 -1 -112.75 2.65 -0.34 0.27
11 214 214A 214B 1 -1 -1 -104.47 4.41 -0.80 0.20
12 227 227A 227B 1 -1 -1 -118.19 1.58 -0.20 -0.26
13 228 228A 228B 1 -1 -1 -112.02 1.95 -0.32 0.22
14 229 229A 229B 1 -1 -1 -106.53 3.05 -1.05 -0.25
15 230 230A 230B 1 -1 -1 -110.98 2.13 -0.88 -0.68
16 231 231A 231B 1 -1 -1 -102.37 2.59 -0.91 -0.55
MD 2.58 -0.31 -0.02
MAD 2.58 0.57 0.34
RMSD 2.67 0.67 0.38