Density functional: TPSS1KCIS
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 | 1.74 | 2.13 | 1.74 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -7.56 | -1.26 | 2.12 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 10.24 | 10.21 | 10.45 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 20.36 | 6.44 | 6.59 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 6.55 | 6.00 | 2.81 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 17.80 | 16.74 | 17.42 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 7.49 | 5.38 | 3.91 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -21.59 | -21.68 | -31.14 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 17.56 | 10.20 | -14.50 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 1.89 | 1.09 | 1.59 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -0.88 | -1.76 | -3.04 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 2.42 | 0.62 | 0.32 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -25.95 | -19.37 | -12.94 |
| MD | 2.31 | 1.13 | -1.13 | |||||||||
| MAD | 10.92 | 7.92 | 8.35 | |||||||||
| RMSD | 13.74 | 10.57 | 11.92 | |||||||||