Density functional: B1P86
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 | 0.90 | 1.17 | 0.98 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 0.75 | 3.50 | 5.48 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 8.14 | 8.15 | 8.25 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 13.75 | 2.08 | 2.48 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -0.78 | -1.54 | -2.40 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 17.68 | 16.77 | 16.89 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 1.23 | -0.49 | -1.04 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -13.11 | -13.16 | -15.53 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 16.54 | 11.09 | 2.59 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -0.28 | -0.90 | -0.08 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -7.44 | -8.16 | -8.67 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -4.64 | -6.10 | -5.98 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -14.47 | -9.76 | -5.91 |
| MD | 1.40 | 0.20 | -0.23 | |||||||||
| MAD | 7.67 | 6.37 | 5.87 | |||||||||
| RMSD | 10.01 | 8.15 | 7.80 | |||||||||