Density functional: B3LYP
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 | 5.39 | 1.56 | 1.36 |
2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 3.59 | -0.26 | 0.05 |
3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 3.50 | -0.35 | -0.02 |
4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 3.48 | 2.02 | 1.50 |
5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 3.91 | 1.20 | 1.33 |
6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 4.44 | 0.22 | 0.65 |
7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 4.76 | 1.76 | 1.39 |
8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 4.20 | 1.68 | 1.22 |
9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 3.54 | 1.46 | 1.01 |
10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 4.15 | 0.65 | 1.06 |
11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 5.85 | -0.17 | 0.55 |
12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 3.27 | 1.15 | 0.78 |
13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 3.03 | 0.32 | 0.74 |
14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 4.16 | -0.59 | 0.07 |
15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 3.07 | -0.39 | -0.32 |
16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 3.95 | -0.18 | -0.15 |
MD | 4.02 | 0.63 | 0.70 | |||||||
MAD | 4.02 | 0.87 | 0.76 | |||||||
RMSD | 4.09 | 1.08 | 0.92 |