Density functional: PW91P86
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) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | 008 | 008A | 008B | 1 | -1 | -1 | -100.41 | -0.42 | -2.16 |
2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | -0.19 | -1.68 |
3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | -0.54 | -2.06 |
4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | -0.46 | -1.09 |
5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | -0.23 | -1.34 |
6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 0.36 | -1.28 |
7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | -0.12 | -1.38 |
8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | -0.43 | -1.46 |
9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | -0.85 | -1.71 |
10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | -0.46 | -1.87 |
11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 0.59 | -1.83 |
12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | -1.25 | -2.17 |
13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | -0.98 | -2.11 |
14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | -0.32 | -2.19 |
15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | -0.21 | -1.50 |
16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | -0.21 | -1.90 |
MD | -0.36 | -1.73 | |||||||
MAD | 0.48 | 1.73 | |||||||
RMSD | 0.56 | 1.77 |