Density functional: B98
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 | 3.74 | -0.06 | 0.23 |
2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 2.40 | -0.75 | -0.18 |
3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 2.38 | -0.80 | -0.20 |
4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 2.04 | 0.71 | 0.34 |
5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 2.90 | 0.57 | 1.01 |
6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 3.46 | 0.01 | 0.58 |
7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 3.06 | 0.31 | 0.30 |
8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 2.59 | 0.37 | 0.13 |
9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 2.05 | 0.19 | -0.06 |
10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 3.13 | 0.15 | 0.90 |
11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 4.71 | -0.45 | 0.73 |
12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 1.79 | -0.21 | -0.29 |
13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 2.36 | -0.04 | 0.72 |
14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 3.27 | -0.72 | 0.22 |
15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 2.26 | -0.43 | -0.31 |
16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 2.87 | -0.67 | -0.34 |
MD | 2.81 | -0.11 | 0.24 | |||||||
MAD | 2.81 | 0.40 | 0.41 | |||||||
RMSD | 2.90 | 0.48 | 0.49 |