Density functional: XLYP
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 | 5.76 | 1.14 | -0.27 |
| 2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 4.71 | 0.14 | 0.48 |
| 3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 4.32 | -0.27 | 0.10 |
| 4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 4.22 | 2.50 | 1.26 |
| 5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 4.94 | 1.55 | 1.76 |
| 6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 5.15 | 0.34 | 0.53 |
| 7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 5.44 | 1.99 | 0.80 |
| 8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 4.78 | 1.94 | 0.65 |
| 9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 4.07 | 1.67 | 0.47 |
| 10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 4.92 | 0.59 | 1.16 |
| 11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 6.55 | -0.57 | -0.02 |
| 12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 3.76 | 1.24 | 0.16 |
| 13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 3.34 | -0.15 | 0.51 |
| 14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 4.63 | -0.90 | -0.35 |
| 15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 4.07 | 0.12 | -0.09 |
| 16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 4.69 | -0.30 | -0.82 |
| MD | 4.71 | 0.69 | 0.39 | |||||||
| MAD | 4.71 | 0.96 | 0.59 | |||||||
| RMSD | 4.77 | 1.22 | 0.75 | |||||||