Density functional: SCAN
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 | 2.00 | 2.01 | 2.02 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 6.20 | 5.21 | 6.76 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 11.82 | 11.83 | 11.84 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 4.47 | 1.93 | 1.30 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 1.56 | 1.61 | 1.32 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 12.02 | 11.97 | 11.84 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 1.31 | 1.10 | 0.75 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -31.29 | -31.29 | -31.68 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 11.01 | 10.47 | 8.60 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 3.08 | 3.22 | 3.18 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -8.57 | -8.68 | -8.85 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -5.17 | -5.36 | -5.49 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -0.47 | 0.20 | 1.16 |
| MD | 0.61 | 0.32 | 0.21 | |||||||||
| MAD | 7.61 | 7.30 | 7.29 | |||||||||
| RMSD | 10.96 | 10.83 | 10.85 | |||||||||