Density functional: PBE
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 | 2.46 | 2.63 | 2.53 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 3.83 | 5.16 | 8.40 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.93 | 13.94 | 14.02 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 16.31 | 7.86 | 6.70 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 5.51 | 5.01 | 3.80 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 18.04 | 17.43 | 17.53 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 5.62 | 4.44 | 3.39 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -30.92 | -30.95 | -33.15 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 5.38 | 1.63 | -5.05 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -1.48 | -1.81 | -1.53 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 3.09 | 2.58 | 1.84 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 7.59 | 6.57 | 6.22 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -19.83 | -16.51 | -13.52 |
| MD | 2.27 | 1.38 | 0.86 | |||||||||
| MAD | 10.31 | 8.96 | 9.05 | |||||||||
| RMSD | 13.35 | 12.17 | 12.41 | |||||||||