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 | ISO_E36 | ISO_P36 | 1 | -1 | -1.0 | 2.32 | 2.81 | 2.25 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -14.71 | -8.59 | 0.05 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.41 | 13.36 | 13.78 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 29.88 | 12.13 | 11.04 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 16.05 | 14.88 | 9.75 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 19.32 | 18.18 | 19.32 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 11.56 | 8.59 | 5.89 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -12.99 | -13.10 | -30.15 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 28.84 | 21.14 | -19.82 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 9.76 | 8.61 | 8.82 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 7.09 | 5.83 | 3.50 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 11.41 | 8.96 | 8.03 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -20.90 | -14.02 | -4.76 |
| MD | 7.77 | 6.06 | 2.13 | |||||||||
| MAD | 15.25 | 11.55 | 10.55 | |||||||||
| RMSD | 17.03 | 12.52 | 13.30 | |||||||||