Density functional: PBE1KCIS
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 | 3.33 | -0.24 | 0.14 |
2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 2.04 | -0.92 | -0.32 |
3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 1.91 | -1.06 | -0.43 |
4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 1.39 | 0.14 | -0.14 |
5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 2.33 | 0.15 | 0.62 |
6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 2.96 | -0.28 | 0.29 |
7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 2.41 | -0.17 | -0.13 |
8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 1.89 | -0.20 | -0.36 |
9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 1.37 | -0.38 | -0.54 |
10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 2.48 | -0.32 | 0.47 |
11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 4.02 | -0.83 | 0.38 |
12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 1.10 | -0.77 | -0.77 |
13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 1.83 | -0.42 | 0.37 |
14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 2.66 | -1.09 | -0.14 |
15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 1.88 | -0.64 | -0.49 |
16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 2.29 | -1.03 | -0.60 |
MD | 2.24 | -0.50 | -0.10 | |||||||
MAD | 2.24 | 0.54 | 0.39 | |||||||
RMSD | 2.36 | 0.64 | 0.43 |