Density functional: XLYP
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 | 2.87 | 3.37 | 2.84 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -42.58 | -36.00 | -27.66 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.62 | 13.57 | 13.98 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 35.01 | 16.40 | 15.21 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 41.92 | 40.74 | 35.74 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | -3.92 | -5.15 | -4.11 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 19.43 | 16.38 | 13.64 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -6.82 | -6.94 | -21.65 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 37.86 | 29.75 | -7.63 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 25.51 | 24.31 | 24.71 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 12.01 | 10.73 | 8.37 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 16.22 | 13.71 | 12.73 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -40.71 | -33.56 | -22.65 |
| MD | 8.49 | 6.72 | 3.35 | |||||||||
| MAD | 22.96 | 19.28 | 16.22 | |||||||||
| RMSD | 27.14 | 22.65 | 18.73 | |||||||||