Density functional: ωB97X-V
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. | ωB97X-V | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | ISO_E36 | ISO_P36 | 1 | -1 | -1.0 | 0.72 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 1.23 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 0.36 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | -2.97 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -13.72 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 17.35 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | -4.95 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | 1.36 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 4.08 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -11.42 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -9.56 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -9.25 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -4.74 |
| MD | -2.43 | |||||||||
| MAD | 6.29 | |||||||||
| RMSD | 8.20 | |||||||||