Density functional: PBEh1PBE
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 | 1.11 | 1.30 | 1.14 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 5.26 | 7.59 | 9.89 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 8.02 | 8.01 | 8.12 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 10.69 | 1.82 | 2.46 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -4.94 | -5.14 | -6.37 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 21.29 | 20.76 | 20.74 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | -0.04 | -1.23 | -1.69 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -20.69 | -20.74 | -24.62 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 10.23 | 6.21 | -8.59 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -3.54 | -3.81 | -3.29 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -7.48 | -8.00 | -8.41 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -4.71 | -5.73 | -5.65 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -11.99 | -8.20 | -3.07 |
| MD | 0.25 | -0.55 | -1.49 | |||||||||
| MAD | 8.46 | 7.58 | 8.00 | |||||||||
| RMSD | 10.57 | 9.74 | 10.55 | |||||||||