Density functional: N12SX
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(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | ISO_E36 | ISO_P36 | 1 | -1 | -1.0 | 1.34 | 1.38 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 11.48 | 15.07 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 8.51 | 8.59 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 9.11 | 0.63 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -10.06 | -11.23 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 20.21 | 19.61 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | -1.15 | -2.79 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -22.50 | -24.69 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | -0.08 | -12.61 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -9.00 | -8.75 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -13.87 | -14.75 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -10.88 | -11.83 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -15.29 | -8.00 |
| MD | -2.48 | -3.80 | |||||||||
| MAD | 10.27 | 10.76 | |||||||||
| RMSD | 12.19 | 12.67 | |||||||||