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 |