Density functional: MPW1B95
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 | 2.64 | 0.34 | 1.00 |
| 2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 2.03 | -0.10 | 0.58 |
| 3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 2.13 | -0.02 | 0.68 |
| 4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 2.17 | 1.32 | 1.34 |
| 5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 2.55 | 0.97 | 1.50 |
| 6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 2.95 | 0.56 | 1.24 |
| 7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 3.04 | 1.32 | 1.61 |
| 8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 3.04 | 1.66 | 1.80 |
| 9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 2.33 | 1.17 | 1.31 |
| 10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 2.52 | 0.53 | 1.32 |
| 11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 3.41 | -0.00 | 1.22 |
| 12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 1.68 | 0.46 | 0.71 |
| 13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 1.89 | 0.29 | 1.02 |
| 14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 2.72 | 0.07 | 1.00 |
| 15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 2.23 | 0.31 | 0.71 |
| 16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 2.29 | -0.09 | 0.63 |
| MD | 2.48 | 0.55 | 1.10 | |||||||
| MAD | 2.48 | 0.58 | 1.10 | |||||||
| RMSD | 2.52 | 0.78 | 1.16 | |||||||