Density functional: BHLYP
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 | 5.04 | 1.91 | 1.91 |
| 2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 2.40 | -0.65 | -0.29 |
| 3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 2.65 | -0.40 | -0.03 |
| 4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 3.13 | 1.94 | 1.59 |
| 5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 2.88 | 0.68 | 0.92 |
| 6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 3.41 | -0.01 | 0.50 |
| 7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 4.64 | 2.25 | 2.04 |
| 8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 4.16 | 2.20 | 1.86 |
| 9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 3.53 | 1.90 | 1.57 |
| 10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 3.57 | 0.76 | 1.24 |
| 11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 5.19 | 0.41 | 1.16 |
| 12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 3.24 | 1.56 | 1.33 |
| 13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 2.74 | 0.54 | 1.01 |
| 14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 3.75 | -0.03 | 0.63 |
| 15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 1.99 | -0.78 | -0.62 |
| 16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 3.35 | 0.02 | 0.20 |
| MD | 3.48 | 0.77 | 0.94 | |||||||
| MAD | 3.48 | 1.00 | 1.06 | |||||||
| RMSD | 3.59 | 1.28 | 1.22 | |||||||