Density functional: TPSSh
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 | 1.81 | 2.08 | 1.90 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -2.52 | 0.33 | 3.05 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 10.85 | 10.85 | 10.96 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 18.08 | 6.52 | 6.42 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 4.04 | 3.41 | 2.07 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 17.59 | 16.74 | 16.86 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 6.08 | 4.42 | 3.52 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -18.55 | -18.61 | -21.26 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 18.75 | 13.30 | 4.75 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -0.63 | -1.15 | -0.59 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -2.34 | -3.06 | -3.75 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 1.05 | -0.38 | -0.48 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -27.81 | -22.97 | -19.30 |
| MD | 2.03 | 0.88 | 0.32 | |||||||||
| MAD | 10.01 | 7.98 | 7.30 | |||||||||
| RMSD | 13.28 | 10.88 | 10.14 | |||||||||