Density functional: HCTH
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 | 2.83 | 3.36 | 2.49 | ||||
2 | c20cage | c20bowl | -1 | 1 | -7.7 | -8.38 | 0.22 | 12.94 | ||||
3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.39 | 13.36 | 14.14 | ||||
4 | tmethen | omcb | -2 | 1 | -18.8 | 31.12 | 13.24 | 9.94 | ||||
5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 11.70 | 10.83 | 2.07 | ||||
6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 26.45 | 25.06 | 28.02 | ||||
7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 14.04 | 11.27 | 5.05 | ||
8 | be4 | be | 1 | -4 | -92.0 | -20.93 | -21.05 | -51.50 | ||||
9 | s2 | s8 | -4 | 1 | -106.0 | 33.56 | 23.83 | -29.54 | ||||
10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 3.96 | 2.83 | 1.29 | ||||
11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 12.92 | 11.76 | 6.43 | ||
12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 17.45 | 15.07 | 11.84 | ||
13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -16.58 | -7.94 | -8.37 |
MD | 9.35 | 7.83 | 0.37 | |||||||||
MAD | 16.41 | 12.29 | 14.13 | |||||||||
RMSD | 18.78 | 14.37 | 19.74 |