Density functional: DSD-PBEB95
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(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | ISO_E36 | ISO_P36 | 1 | -1 | -1.0 | 0.68 | 0.69 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 9.46 | 12.11 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | -0.19 | -0.13 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 3.97 | -0.79 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -5.83 | -6.85 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 9.05 | 8.86 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 2.82 | 1.68 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -6.21 | -8.32 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 4.78 | -2.80 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -5.25 | -5.30 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 1.50 | 0.82 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 1.60 | 0.92 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -4.31 | -0.59 |
| MD | 0.93 | 0.02 | |||||||||
| MAD | 4.28 | 3.83 | |||||||||
| RMSD | 5.13 | 5.43 | |||||||||