Density functional: mPW1PW91
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 | 3.52 | 0.21 | 0.14 |
| 2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 2.35 | -1.02 | -0.56 |
| 3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 2.35 | -1.01 | -0.54 |
| 4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 1.62 | 0.35 | -0.04 |
| 5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 2.59 | 0.22 | 0.49 |
| 6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 3.50 | -0.21 | 0.31 |
| 7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 2.88 | 0.28 | 0.03 |
| 8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 2.52 | 0.34 | 0.01 |
| 9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 1.80 | 0.01 | -0.31 |
| 10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 2.87 | -0.19 | 0.38 |
| 11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 4.74 | -0.49 | 0.36 |
| 12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 1.41 | -0.41 | -0.64 |
| 13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 2.17 | -0.20 | 0.35 |
| 14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 3.33 | -0.82 | -0.06 |
| 15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 2.22 | -0.83 | -0.62 |
| 16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 2.69 | -0.93 | -0.66 |
| MD | 2.66 | -0.29 | -0.08 | |||||||
| MAD | 2.66 | 0.47 | 0.34 | |||||||
| RMSD | 2.78 | 0.57 | 0.41 | |||||||