Density functional: OPBE
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 | 9.67 | 1.26 | 0.94 |
| 2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 7.90 | 0.37 | 0.05 |
| 3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 7.56 | -0.04 | -0.30 |
| 4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 4.25 | 1.02 | -0.29 |
| 5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 7.63 | 1.57 | 1.48 |
| 6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 9.18 | 0.99 | 1.18 |
| 7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 7.25 | 1.28 | 0.06 |
| 8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 6.01 | 1.06 | -0.35 |
| 9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 5.08 | 0.82 | -0.53 |
| 10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 8.01 | 0.57 | 0.66 |
| 11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 11.46 | -0.61 | -0.22 |
| 12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 4.90 | 0.37 | -0.81 |
| 13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 6.64 | 0.52 | 0.86 |
| 14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 8.86 | -0.29 | -0.09 |
| 15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 7.56 | 0.85 | 0.26 |
| 16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 7.19 | -1.57 | -2.35 |
| MD | 7.45 | 0.51 | 0.03 | |||||||
| MAD | 7.45 | 0.82 | 0.65 | |||||||
| RMSD | 7.66 | 0.94 | 0.88 | |||||||