Density functional: X3LYP
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 | 4.57 | 1.63 | 0.82 |
| 2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 2.79 | -0.53 | -0.15 |
| 3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 2.74 | -0.58 | -0.19 |
| 4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 2.97 | 1.85 | 1.16 |
| 5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 3.15 | 0.91 | 1.02 |
| 6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 3.65 | 0.29 | 0.37 |
| 7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 4.06 | 1.65 | 1.00 |
| 8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 3.63 | 1.62 | 0.93 |
| 9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 2.93 | 1.26 | 0.64 |
| 10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 3.39 | 0.42 | 0.86 |
| 11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 4.92 | -0.11 | 0.41 |
| 12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 2.62 | 0.92 | 0.39 |
| 13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 2.38 | 0.08 | 0.54 |
| 14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 3.36 | -0.58 | -0.11 |
| 15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 2.32 | -0.51 | -0.59 |
| 16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 3.27 | -0.17 | -0.25 |
| MD | 3.30 | 0.51 | 0.43 | |||||||
| MAD | 3.30 | 0.82 | 0.59 | |||||||
| RMSD | 3.37 | 1.01 | 0.68 | |||||||