Density functional: SOGGA11X
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(BJ) | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
1 | ISO_E36 | ISO_P36 | 1 | -1 | -1.0 | 0.39 | 0.43 | ||||
2 | c20cage | c20bowl | -1 | 1 | -7.7 | 3.07 | 10.06 | ||||
3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 4.95 | 5.10 | ||||
4 | tmethen | omcb | -2 | 1 | -18.8 | 9.53 | -1.89 | ||||
5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -5.63 | -8.14 | ||||
6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 20.80 | 20.25 | ||||
7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | -1.86 | -4.56 | ||
8 | be4 | be | 1 | -4 | -92.0 | -8.36 | -13.53 | ||||
9 | s2 | s8 | -4 | 1 | -106.0 | 11.45 | -9.57 | ||||
10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -5.27 | -5.32 | ||||
11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -9.71 | -11.28 | ||
12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -8.33 | -9.92 | ||
13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -11.44 | -0.93 |
MD | -0.03 | -2.25 | |||||||||
MAD | 7.75 | 7.77 | |||||||||
RMSD | 9.27 | 9.44 |