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IL16 results

Density functional: PWPB95

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 2.22 0.74 1.09
2 144 144A 144B 1 -1 -1 -120.80 1.87 0.43 0.91
3 147 147A 147B 1 -1 -1 -116.91 1.93 0.48 0.97
4 148 148A 148B 1 -1 -1 -105.01 2.04 1.48 1.47
5 150 150A 150B 1 -1 -1 -104.44 2.28 1.21 1.58
6 152 152A 152B 1 -1 -1 -87.42 2.45 0.82 1.30
7 187 187A 187B 1 -1 -1 -114.00 2.58 1.46 1.60
8 202 202A 202B 1 -1 -1 -113.51 2.72 1.81 1.87
9 212 212A 212B 1 -1 -1 -114.91 2.11 1.35 1.41
10 213 213A 213B 1 -1 -1 -112.75 2.22 0.88 1.42
11 214 214A 214B 1 -1 -1 -104.47 2.75 0.47 1.29
12 227 227A 227B 1 -1 -1 -118.19 1.63 0.84 0.97
13 228 228A 228B 1 -1 -1 -112.02 1.69 0.62 1.12
14 229 229A 229B 1 -1 -1 -106.53 2.19 0.41 1.06
15 230 230A 230B 1 -1 -1 -110.98 2.01 0.70 0.99
16 231 231A 231B 1 -1 -1 -102.37 2.06 0.46 0.95
MD 2.17 0.88 1.25
MAD 2.17 0.88 1.25
RMSD 2.19 0.98 1.28