Density functional: HISS
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 | 0.92 | 1.06 | 0.94 | ||||
2 | c20cage | c20bowl | -1 | 1 | -7.7 | 10.49 | 11.88 | 13.97 | ||||
3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 4.89 | 4.88 | 4.97 | ||||
4 | tmethen | omcb | -2 | 1 | -18.8 | 5.71 | -1.65 | -1.21 | ||||
5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -15.78 | -15.96 | -16.80 | ||||
6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 24.56 | 24.14 | 24.06 | ||||
7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | -5.43 | -6.38 | -6.73 | ||
8 | be4 | be | 1 | -4 | -92.0 | -18.01 | -18.04 | -21.03 | ||||
9 | s2 | s8 | -4 | 1 | -106.0 | 7.28 | 4.12 | -8.54 | ||||
10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -7.84 | -8.01 | -7.54 | ||||
11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -16.19 | -16.62 | -16.91 | ||
12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -14.85 | -15.67 | -15.58 | ||
13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -6.35 | -3.33 | 1.31 |
MD | -2.35 | -3.04 | -3.78 | |||||||||
MAD | 10.64 | 10.13 | 10.74 | |||||||||
RMSD | 12.44 | 12.36 | 13.10 |