Density functional: TPSS0
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 | 0.99 | 1.25 | 1.07 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 1.94 | 4.80 | 8.30 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 7.53 | 7.52 | 7.66 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 13.93 | 2.62 | 2.04 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -4.33 | -4.86 | -6.66 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 20.42 | 19.63 | 19.81 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 1.63 | 0.03 | -1.21 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -14.34 | -14.40 | -17.70 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 18.92 | 13.61 | 3.87 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -3.87 | -4.33 | -3.96 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -8.92 | -9.61 | -10.55 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -6.48 | -7.86 | -8.21 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -20.73 | -15.93 | -11.93 |
| MD | 0.51 | -0.58 | -1.34 | |||||||||
| MAD | 9.54 | 8.19 | 7.92 | |||||||||
| RMSD | 11.84 | 10.06 | 9.75 | |||||||||