Density functional: τHCTH
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 | 4.03 | -0.31 | -1.79 |
| 2 | 144 | 144A | 144B | 1 | -1 | -1 | -120.80 | 3.29 | -1.04 | -0.69 |
| 3 | 147 | 147A | 147B | 1 | -1 | -1 | -116.91 | 3.05 | -1.30 | -0.91 |
| 4 | 148 | 148A | 148B | 1 | -1 | -1 | -105.01 | 1.60 | -0.02 | -1.25 |
| 5 | 150 | 150A | 150B | 1 | -1 | -1 | -104.44 | 3.29 | 0.05 | 0.29 |
| 6 | 152 | 152A | 152B | 1 | -1 | -1 | -87.42 | 4.36 | -0.21 | 0.00 |
| 7 | 187 | 187A | 187B | 1 | -1 | -1 | -114.00 | 3.29 | 0.07 | -1.13 |
| 8 | 202 | 202A | 202B | 1 | -1 | -1 | -113.51 | 2.54 | -0.13 | -1.41 |
| 9 | 212 | 212A | 212B | 1 | -1 | -1 | -114.91 | 1.81 | -0.45 | -1.65 |
| 10 | 213 | 213A | 213B | 1 | -1 | -1 | -112.75 | 3.57 | -0.55 | 0.03 |
| 11 | 214 | 214A | 214B | 1 | -1 | -1 | -104.47 | 6.00 | -0.73 | -0.18 |
| 12 | 227 | 227A | 227B | 1 | -1 | -1 | -118.19 | 1.44 | -0.93 | -2.02 |
| 13 | 228 | 228A | 228B | 1 | -1 | -1 | -112.02 | 2.54 | -0.79 | -0.12 |
| 14 | 229 | 229A | 229B | 1 | -1 | -1 | -106.53 | 3.94 | -1.29 | -0.75 |
| 15 | 230 | 230A | 230B | 1 | -1 | -1 | -110.98 | 2.95 | -0.79 | -0.97 |
| 16 | 231 | 231A | 231B | 1 | -1 | -1 | -102.37 | 3.49 | -1.25 | -1.77 |
| MD | 3.20 | -0.61 | -0.90 | |||||||
| MAD | 3.20 | 0.62 | 0.94 | |||||||
| RMSD | 3.38 | 0.76 | 1.14 | |||||||