Density functional: HSE03
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 | 1.20 | 1.39 | 1.23 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 3.68 | 5.99 | 8.34 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 8.51 | 8.50 | 8.61 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 11.27 | 2.74 | 3.10 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -3.57 | -3.75 | -5.08 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 20.71 | 20.20 | 20.20 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 0.10 | -1.03 | -1.58 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -23.89 | -23.94 | -27.80 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 9.73 | 5.87 | -8.13 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -2.06 | -2.32 | -1.88 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -7.67 | -8.17 | -8.63 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -4.84 | -5.82 | -5.81 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -12.85 | -9.19 | -4.36 |
| MD | 0.02 | -0.73 | -1.68 | |||||||||
| MAD | 8.47 | 7.61 | 8.06 | |||||||||
| RMSD | 11.00 | 10.15 | 10.96 | |||||||||