Density functional: OLYP
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 | 10.51 | 2.37 | 2.00 |
| 2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 8.21 | 0.89 | 0.53 |
| 3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 7.85 | 0.44 | 0.15 |
| 4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 5.74 | 2.47 | 1.15 |
| 5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 8.19 | 2.19 | 2.02 |
| 6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 9.08 | 1.12 | 1.29 |
| 7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 8.45 | 2.68 | 1.42 |
| 8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 7.23 | 2.41 | 0.98 |
| 9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 6.29 | 2.11 | 0.73 |
| 10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 8.53 | 1.25 | 1.22 |
| 11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 11.41 | -0.26 | 0.05 |
| 12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 6.12 | 1.68 | 0.42 |
| 13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 6.78 | 0.73 | 0.96 |
| 14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 8.71 | -0.06 | 0.01 |
| 15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 7.47 | 0.87 | 0.29 |
| 16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 7.70 | -1.01 | -1.80 |
| MD | 8.02 | 1.24 | 0.71 | |||||||
| MAD | 8.02 | 1.41 | 0.94 | |||||||
| RMSD | 8.15 | 1.64 | 1.14 | |||||||