Density functional: τHCTHhyb
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 | 1.78 | 2.08 | 1.80 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -8.66 | -4.20 | -0.88 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 10.39 | 10.37 | 10.56 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 17.22 | 5.37 | 5.52 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 11.70 | 11.35 | 8.82 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 10.09 | 9.28 | 9.64 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 5.19 | 3.50 | 2.34 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -5.40 | -5.47 | -12.56 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 14.56 | 8.72 | -11.54 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 4.33 | 3.79 | 4.22 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -2.17 | -2.89 | -3.86 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 1.11 | -0.33 | -0.56 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -23.20 | -17.83 | -11.90 |
| MD | 2.84 | 1.83 | 0.12 | |||||||||
| MAD | 8.91 | 6.55 | 6.48 | |||||||||
| RMSD | 10.93 | 8.00 | 7.79 | |||||||||