Density functional: revTPSS0
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 | 0.80 | 1.01 | 0.84 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 12.10 | 14.39 | 17.18 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 7.55 | 7.54 | 7.66 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 9.26 | -0.49 | -0.37 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -9.60 | -9.96 | -11.30 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 22.82 | 22.19 | 22.21 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | -0.36 | -1.69 | -2.40 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -10.18 | -10.23 | -13.43 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 14.61 | 10.15 | -1.27 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -8.28 | -8.61 | -8.15 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -9.84 | -10.43 | -10.98 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -7.69 | -8.85 | -8.89 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -24.22 | -20.10 | -15.55 |
| MD | -0.23 | -1.16 | -1.88 | |||||||||
| MAD | 10.56 | 9.66 | 9.25 | |||||||||
| RMSD | 12.50 | 11.54 | 11.34 | |||||||||