Density functional: PBE0
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 | 2.49 | 0.26 | 0.29 |
2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 1.43 | -1.04 | -0.70 |
3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 1.41 | -1.06 | -0.71 |
4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 0.89 | -0.01 | -0.22 |
5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 1.65 | -0.06 | 0.13 |
6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 2.51 | -0.22 | 0.18 |
7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 1.97 | 0.16 | 0.06 |
8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 1.57 | 0.03 | -0.12 |
9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 1.04 | -0.23 | -0.38 |
10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 1.87 | -0.33 | 0.05 |
11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 3.45 | -0.32 | 0.32 |
12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 0.68 | -0.57 | -0.68 |
13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 1.35 | -0.34 | 0.01 |
14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 2.26 | -0.75 | -0.19 |
15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 1.41 | -0.88 | -0.68 |
16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 1.72 | -0.89 | -0.65 |
MD | 1.73 | -0.39 | -0.21 | |||||||
MAD | 1.73 | 0.45 | 0.34 | |||||||
RMSD | 1.86 | 0.57 | 0.42 |