Density functional: revTPSS
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 | 2.17 | 2.43 | 2.25 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 8.91 | 12.20 | 14.29 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.07 | 13.06 | 13.18 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 14.54 | 3.40 | 3.55 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 1.57 | 1.24 | -0.39 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 19.30 | 18.59 | 18.67 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 6.10 | 4.56 | 3.57 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -16.58 | -16.64 | -19.19 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 12.24 | 7.01 | -0.38 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -5.16 | -5.57 | -5.19 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 0.54 | -0.13 | -0.87 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 4.21 | 2.89 | 2.68 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -36.15 | -31.28 | -28.51 |
| MD | 1.90 | 0.90 | 0.28 | |||||||||
| MAD | 10.81 | 9.15 | 8.67 | |||||||||
| RMSD | 14.29 | 12.55 | 12.32 | |||||||||