Density functional: DSD-BLYP
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 | 0.38 | 0.51 | 0.38 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -2.85 | -0.89 | 0.50 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | -0.77 | -0.78 | -0.69 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 8.85 | 3.80 | 3.61 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 7.59 | 7.45 | 6.28 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 0.37 | 0.01 | 0.20 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 5.26 | 4.54 | 3.93 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -4.74 | -4.77 | -7.77 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 14.87 | 12.36 | 4.51 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 8.95 | 8.71 | 8.85 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 5.42 | 5.12 | 4.62 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 5.12 | 4.50 | 4.33 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -3.43 | -1.13 | 1.09 |
| MD | 3.46 | 3.03 | 2.30 | |||||||||
| MAD | 5.28 | 4.20 | 3.60 | |||||||||
| RMSD | 6.58 | 5.49 | 4.55 | |||||||||