Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | 008 | 008A | 008B | 1 | -1 | -1 | -100.41 | 0.93 | 1.00 |
| 2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 0.24 | 0.31 |
| 3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | -0.14 | -0.02 |
| 4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 2.06 | 1.37 |
| 5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 1.63 | 1.85 |
| 6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 0.76 | 1.11 |
| 7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 1.74 | 1.15 |
| 8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 1.67 | 0.93 |
| 9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 1.46 | 0.76 |
| 10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 0.75 | 1.17 |
| 11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | -0.12 | 0.53 |
| 12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 1.10 | 0.55 |
| 13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 0.32 | 0.88 |
| 14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | -0.36 | 0.11 |
| 15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 0.51 | 0.33 |
| 16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | -0.42 | -0.54 |
| MD | 0.76 | 0.72 | |||||||
| MAD | 0.89 | 0.79 | |||||||
| RMSD | 1.08 | 0.92 | |||||||