Density functional: mPWPW91
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 | 3.04 | -1.08 | -1.02 |
| 2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 3.00 | -0.88 | -0.39 |
| 3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 2.64 | -1.24 | -0.73 |
| 4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 1.60 | 0.06 | -0.39 |
| 5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 2.94 | 0.12 | 0.47 |
| 6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 3.76 | -0.57 | 0.08 |
| 7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 2.74 | -0.37 | -0.61 |
| 8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 2.23 | -0.31 | -0.73 |
| 9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 1.60 | -0.52 | -0.92 |
| 10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 2.88 | -0.72 | -0.07 |
| 11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 4.74 | -1.40 | -0.38 |
| 12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 1.20 | -1.01 | -1.28 |
| 13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 1.87 | -0.96 | -0.31 |
| 14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 3.23 | -1.60 | -0.71 |
| 15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 2.84 | -0.64 | -0.44 |
| 16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 2.81 | -1.44 | -1.17 |
| MD | 2.70 | -0.78 | -0.54 | |||||||
| MAD | 2.70 | 0.81 | 0.61 | |||||||
| RMSD | 2.83 | 0.93 | 0.70 | |||||||