Density functional: HSE06
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 | ISO_E36 | ISO_P36 | 1 | -1 | -1.0 | 1.15 | 1.25 | 1.19 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 4.66 | 4.79 | 7.40 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 8.63 | 8.66 | 8.70 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 11.16 | 4.71 | 3.74 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -3.68 | -4.32 | -4.59 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 20.75 | 20.21 | 20.23 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 0.30 | -0.65 | -1.09 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -21.51 | -21.52 | -23.16 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 9.82 | 7.42 | -0.07 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -2.47 | -2.91 | -2.24 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -7.30 | -7.65 | -8.04 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -4.46 | -5.20 | -5.27 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -12.39 | -10.57 | -6.44 |
| MD | 0.36 | -0.44 | -0.74 | |||||||||
| MAD | 8.33 | 7.68 | 7.09 | |||||||||
| RMSD | 10.59 | 9.89 | 9.82 | |||||||||