Density functional: PBEh1PBE
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 | 2.20 | -0.13 | -0.41 |
| 2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 1.32 | -1.06 | -0.57 |
| 3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 1.29 | -1.10 | -0.59 |
| 4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 0.80 | -0.11 | -0.46 |
| 5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 1.54 | -0.18 | 0.18 |
| 6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 2.33 | -0.36 | 0.04 |
| 7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 1.80 | -0.01 | -0.35 |
| 8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 1.45 | -0.04 | -0.43 |
| 9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 0.91 | -0.32 | -0.64 |
| 10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 1.74 | -0.45 | 0.18 |
| 11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 3.24 | -0.46 | 0.26 |
| 12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 0.56 | -0.71 | -0.92 |
| 13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 1.18 | -0.52 | 0.07 |
| 14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 2.10 | -0.85 | -0.20 |
| 15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 1.28 | -0.92 | -0.72 |
| 16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 1.61 | -0.98 | -0.66 |
| MD | 1.58 | -0.51 | -0.33 | |||||||
| MAD | 1.58 | 0.51 | 0.42 | |||||||
| RMSD | 1.71 | 0.63 | 0.48 | |||||||