Density functional: BP86
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 | 2.38 | 2.78 | 2.48 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -5.56 | -0.67 | 2.56 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.89 | 13.90 | 14.05 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 21.71 | 5.39 | 6.56 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 12.68 | 11.58 | 9.91 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 13.49 | 12.18 | 12.53 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 8.76 | 6.28 | 5.38 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -21.06 | -21.14 | -25.28 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 15.78 | 7.95 | -5.38 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 4.31 | 3.28 | 4.36 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 4.66 | 3.67 | 2.77 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 9.18 | 7.11 | 7.17 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -24.27 | -17.59 | -11.85 |
| MD | 4.30 | 2.67 | 1.94 | |||||||||
| MAD | 12.13 | 8.73 | 8.48 | |||||||||
| RMSD | 13.94 | 10.55 | 10.47 | |||||||||