Density functional: TPSS
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 | 2.43 | 2.70 | 2.52 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -5.56 | -2.74 | 0.54 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.13 | 13.14 | 13.25 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 20.84 | 8.93 | 8.60 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 9.64 | 8.83 | 7.46 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 15.64 | 14.69 | 14.91 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 8.99 | 7.21 | 6.20 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -21.57 | -21.62 | -24.49 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 18.06 | 12.52 | 3.61 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 1.45 | 0.78 | 1.43 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 1.91 | 1.18 | 0.35 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 5.96 | 4.47 | 4.27 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -32.55 | -27.81 | -23.79 |
| MD | 2.95 | 1.71 | 1.14 | |||||||||
| MAD | 12.13 | 9.74 | 8.57 | |||||||||
| RMSD | 15.07 | 12.50 | 11.67 | |||||||||