Density functional: BHLYP
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 | 0.18 | 0.45 | 0.25 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -25.91 | -22.34 | -19.30 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 2.65 | 2.63 | 2.78 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 18.01 | 6.55 | 6.38 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 11.89 | 11.55 | 9.45 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 6.09 | 5.35 | 5.54 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 2.96 | 1.37 | 0.14 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | 7.45 | 7.39 | 3.46 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 32.99 | 27.57 | 16.20 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 14.16 | 13.72 | 14.05 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -14.05 | -14.74 | -15.69 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -13.02 | -14.39 | -14.73 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -19.93 | -14.89 | -10.64 |
| MD | 1.81 | 0.79 | -0.16 | |||||||||
| MAD | 13.02 | 11.00 | 9.12 | |||||||||
| RMSD | 15.93 | 13.48 | 11.06 | |||||||||