Density functional: PKZB
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) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | ISO_E36 | ISO_P36 | 1 | -1 | -1.0 | 1.98 | 1.53 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 11.45 | 38.98 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.65 | 13.03 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 15.00 | -4.67 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 1.81 | -7.09 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 22.43 | 18.52 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 11.48 | -1.59 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -7.80 | -22.69 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 24.36 | -2.54 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -7.89 | -8.54 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 11.76 | 1.29 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 15.45 | 5.12 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -17.60 | -12.13 |
| MD | 7.39 | 1.48 | |||||||||
| MAD | 12.51 | 10.59 | |||||||||
| RMSD | 14.11 | 14.88 | |||||||||