Density functional: LC-ωhPBE
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 | 4.08 | 1.13 | 1.39 |
| 2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 2.46 | -0.36 | 0.13 |
| 3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 2.54 | -0.29 | 0.23 |
| 4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 2.23 | 1.11 | 0.90 |
| 5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 3.25 | 1.16 | 1.57 |
| 6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 3.67 | 0.46 | 1.09 |
| 7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 3.29 | 1.09 | 1.02 |
| 8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 2.92 | 1.11 | 0.92 |
| 9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 2.37 | 0.87 | 0.68 |
| 10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 3.28 | 0.65 | 1.30 |
| 11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 4.77 | 0.33 | 1.27 |
| 12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 2.12 | 0.56 | 0.49 |
| 13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 2.69 | 0.61 | 1.24 |
| 14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 3.66 | 0.15 | 0.95 |
| 15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 2.56 | -0.03 | 0.26 |
| 16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 2.73 | -0.40 | 0.05 |
| MD | 3.04 | 0.51 | 0.84 | |||||||
| MAD | 3.04 | 0.64 | 0.84 | |||||||
| RMSD | 3.12 | 0.74 | 0.96 | |||||||