Density functional: BPBE
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 | 2.52 | 3.02 | 2.66 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -1.38 | 5.43 | 9.45 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.81 | 13.81 | 14.01 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 23.90 | 3.63 | 4.36 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 7.91 | 6.56 | 4.14 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 17.10 | 15.47 | 15.92 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 9.36 | 6.26 | 4.79 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -22.72 | -22.82 | -27.92 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 16.48 | 6.86 | -8.90 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -0.28 | -1.68 | -0.37 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 6.29 | 5.07 | 3.71 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 10.95 | 8.40 | 8.18 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -24.92 | -16.82 | -9.69 |
| MD | 4.54 | 2.55 | 1.56 | |||||||||
| MAD | 12.12 | 8.91 | 8.78 | |||||||||
| RMSD | 14.63 | 10.79 | 11.23 | |||||||||