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IL16 results

Density functional: ωB97X-D3

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. D3(0)
1 008 008A 008B 1 -1 -1 -100.41 2.45
2 144 144A 144B 1 -1 -1 -120.80 -0.07
3 147 147A 147B 1 -1 -1 -116.91 -0.05
4 148 148A 148B 1 -1 -1 -105.01 1.85
5 150 150A 150B 1 -1 -1 -104.44 1.35
6 152 152A 152B 1 -1 -1 -87.42 0.69
7 187 187A 187B 1 -1 -1 -114.00 1.88
8 202 202A 202B 1 -1 -1 -113.51 1.67
9 212 212A 212B 1 -1 -1 -114.91 1.53
10 213 213A 213B 1 -1 -1 -112.75 1.10
11 214 214A 214B 1 -1 -1 -104.47 0.90
12 227 227A 227B 1 -1 -1 -118.19 1.43
13 228 228A 228B 1 -1 -1 -112.02 0.98
14 229 229A 229B 1 -1 -1 -106.53 0.50
15 230 230A 230B 1 -1 -1 -110.98 0.16
16 231 231A 231B 1 -1 -1 -102.37 0.41
MD 1.05
MAD 1.06
RMSD 1.27