back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to IL16 main page   back to BP86 main page

IL16 results

Density functional: BP86

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 3.35 -0.95 -0.77
2 144 144A 144B 1 -1 -1 -120.80 3.14 -1.36 -0.42
3 147 147A 147B 1 -1 -1 -116.91 2.73 -1.75 -0.81
4 148 148A 148B 1 -1 -1 -105.01 2.07 0.41 0.05
5 150 150A 150B 1 -1 -1 -104.44 2.98 -0.07 0.43
6 152 152A 152B 1 -1 -1 -87.42 3.82 -0.90 -0.12
7 187 187A 187B 1 -1 -1 -114.00 3.11 -0.39 -0.39
8 202 202A 202B 1 -1 -1 -113.51 2.64 -0.33 -0.45
9 212 212A 212B 1 -1 -1 -114.91 2.05 -0.41 -0.54
10 213 213A 213B 1 -1 -1 -112.75 2.92 -1.10 -0.12
11 214 214A 214B 1 -1 -1 -104.47 4.78 -2.25 -0.61
12 227 227A 227B 1 -1 -1 -118.19 1.71 -0.76 -0.79
13 228 228A 228B 1 -1 -1 -112.02 1.96 -1.12 -0.26
14 229 229A 229B 1 -1 -1 -106.53 3.30 -2.18 -0.88
15 230 230A 230B 1 -1 -1 -110.98 2.97 -0.96 -0.53
16 231 231A 231B 1 -1 -1 -102.37 2.92 -1.79 -1.15
MD 2.90 -0.99 -0.46
MAD 2.90 1.05 0.52
RMSD 3.00 1.23 0.60