Density functional: B97-2
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 | 5.09 | 0.14 | -0.39 |
| 2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 3.66 | -0.61 | -0.21 |
| 3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 3.61 | -0.70 | -0.26 |
| 4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 2.61 | 0.84 | -0.14 |
| 5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 4.02 | 0.86 | 1.07 |
| 6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 4.81 | 0.11 | 0.63 |
| 7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 4.15 | 0.53 | -0.05 |
| 8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 3.53 | 0.61 | -0.22 |
| 9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 2.89 | 0.43 | -0.42 |
| 10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 4.35 | 0.33 | 0.87 |
| 11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 6.36 | -0.58 | 0.39 |
| 12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 2.62 | 0.01 | -0.71 |
| 13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 3.45 | 0.22 | 0.80 |
| 14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 4.64 | -0.72 | 0.11 |
| 15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 3.48 | -0.23 | -0.32 |
| 16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 3.96 | -0.83 | -1.16 |
| MD | 3.95 | 0.03 | 0.00 | |||||||
| MAD | 3.95 | 0.48 | 0.48 | |||||||
| RMSD | 4.06 | 0.55 | 0.59 | |||||||