Density functional: O3LYP
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 | 1.63 | 1.97 | 1.67 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 13.04 | 17.82 | 21.59 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 11.27 | 11.25 | 11.45 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 15.59 | 2.04 | 2.39 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -5.70 | -6.12 | -8.67 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 24.64 | 23.74 | 23.98 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 1.93 | 0.01 | -1.14 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -21.79 | -21.86 | -28.53 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 6.13 | -0.47 | -21.70 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -5.80 | -6.39 | -5.80 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -4.29 | -5.11 | -6.07 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -0.44 | -2.08 | -2.23 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -11.49 | -5.39 | 1.84 |
| MD | 1.90 | 0.72 | -0.86 | |||||||||
| MAD | 9.52 | 8.02 | 10.54 | |||||||||
| RMSD | 12.03 | 11.20 | 14.20 | |||||||||