Density functional: MPWKCIS1K
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 | 0.26 | 0.58 | 0.29 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 2.77 | 7.58 | 10.85 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 4.51 | 4.50 | 4.69 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 12.61 | -0.12 | 0.13 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -9.73 | -10.12 | -12.65 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 23.32 | 22.44 | 22.77 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | -1.04 | -2.86 | -4.04 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -16.08 | -16.16 | -22.62 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 14.64 | 8.35 | -10.83 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -4.55 | -5.14 | -4.63 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -11.16 | -11.93 | -12.92 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -9.27 | -10.83 | -11.04 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -6.16 | -0.37 | 5.87 |
| MD | 0.01 | -1.08 | -2.63 | |||||||||
| MAD | 8.93 | 7.77 | 9.49 | |||||||||
| RMSD | 10.99 | 10.03 | 11.79 | |||||||||