Density functional: τHCTHhyb
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 | 2.66 | -0.72 | -0.92 |
2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 2.07 | -1.03 | -0.51 |
3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 2.00 | -1.12 | -0.57 |
4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 1.39 | 0.14 | -0.33 |
5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 2.43 | 0.15 | 0.55 |
6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 3.21 | -0.27 | 0.29 |
7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 2.28 | -0.23 | -0.55 |
8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 1.83 | -0.21 | -0.68 |
9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 1.29 | -0.41 | -0.85 |
10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 2.50 | -0.40 | 0.29 |
11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 4.22 | -0.74 | 0.21 |
12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 1.05 | -0.75 | -1.05 |
13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 1.79 | -0.52 | 0.19 |
14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 2.85 | -1.02 | -0.21 |
15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 1.96 | -0.81 | -0.62 |
16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 2.40 | -1.04 | -0.79 |
MD | 2.25 | -0.56 | -0.35 | |||||||
MAD | 2.25 | 0.60 | 0.54 | |||||||
RMSD | 2.37 | 0.69 | 0.60 |