Density functional: PBEhPBE
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 | 2.63 | 2.89 | 2.66 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -1.43 | 2.47 | 4.02 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.84 | 13.82 | 13.95 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 17.21 | 7.17 | 8.12 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 9.32 | 9.03 | 7.51 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 16.81 | 16.10 | 16.29 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 7.13 | 5.68 | 5.18 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -30.36 | -30.41 | -34.98 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 7.24 | 2.25 | -12.80 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 1.78 | 1.32 | 1.92 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 4.25 | 3.64 | 3.13 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 8.73 | 7.50 | 7.60 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -20.47 | -15.91 | -11.13 |
| MD | 2.82 | 1.97 | 0.88 | |||||||||
| MAD | 10.86 | 9.09 | 9.94 | |||||||||
| RMSD | 13.61 | 12.04 | 13.05 | |||||||||