Density functional: ωB97X-D3
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. | D3(0) | ||||||
---|---|---|---|---|---|---|---|---|---|---|
1 | ISO_E36 | ISO_P36 | 1 | -1 | -1.0 | 1.23 | ||||
2 | c20cage | c20bowl | -1 | 1 | -7.7 | -9.54 | ||||
3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 1.62 | ||||
4 | tmethen | omcb | -2 | 1 | -18.8 | 2.47 | ||||
5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -4.33 | ||||
6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 16.49 | ||||
7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | -1.14 | ||
8 | be4 | be | 1 | -4 | -92.0 | 0.83 | ||||
9 | s2 | s8 | -4 | 1 | -106.0 | 12.42 | ||||
10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -7.33 | ||||
11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -6.06 | ||
12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -4.99 | ||
13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -9.30 |
MD | -0.59 | |||||||||
MAD | 5.98 | |||||||||
RMSD | 7.59 |