Density functional: B1LYP
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 | 5.76 | 1.64 | 1.19 |
| 2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 3.70 | -0.17 | 0.23 |
| 3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 3.67 | -0.22 | 0.22 |
| 4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 3.84 | 2.30 | 1.64 |
| 5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 4.09 | 1.28 | 1.57 |
| 6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 4.57 | 0.24 | 0.70 |
| 7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 5.13 | 2.02 | 1.44 |
| 8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 4.67 | 2.13 | 1.40 |
| 9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 3.91 | 1.79 | 1.13 |
| 10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 4.43 | 0.84 | 1.45 |
| 11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 6.12 | -0.02 | 0.76 |
| 12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 3.61 | 1.41 | 0.90 |
| 13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 3.27 | 0.44 | 1.10 |
| 14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 4.40 | -0.43 | 0.29 |
| 15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 3.17 | -0.31 | -0.26 |
| 16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 4.20 | -0.06 | 0.01 |
| MD | 4.28 | 0.80 | 0.86 | |||||||
| MAD | 4.28 | 0.96 | 0.89 | |||||||
| RMSD | 4.36 | 1.24 | 1.04 | |||||||