Density functional: LC-ωhPBE
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 | 1.34 | 1.60 | 1.40 | ||||
2 | c20cage | c20bowl | -1 | 1 | -7.7 | 6.81 | 10.18 | 12.06 | ||||
3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | -1.84 | -1.86 | -1.73 | ||||
4 | tmethen | omcb | -2 | 1 | -18.8 | 2.19 | -8.55 | -7.76 | ||||
5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -28.47 | -28.74 | -30.32 | ||||
6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 26.97 | 26.33 | 26.41 | ||||
7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | -6.88 | -8.38 | -9.10 | ||
8 | be4 | be | 1 | -4 | -92.0 | -6.25 | -6.31 | -9.37 | ||||
9 | s2 | s8 | -4 | 1 | -106.0 | 14.01 | 8.82 | -0.48 | ||||
10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -23.67 | -24.05 | -23.64 | ||||
11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -10.07 | -10.74 | -11.33 | ||
12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -9.78 | -11.09 | -11.10 | ||
13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -3.33 | 1.63 | 4.81 |
MD | -3.00 | -3.94 | -4.63 | |||||||||
MAD | 10.89 | 11.41 | 11.50 | |||||||||
RMSD | 14.26 | 14.44 | 14.76 |