Density functional: DSD-PBEP86
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 | 0.55 | 0.55 | ||||
2 | c20cage | c20bowl | -1 | 1 | -7.7 | 7.94 | 10.67 | ||||
3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | -0.90 | -0.83 | ||||
4 | tmethen | omcb | -2 | 1 | -18.8 | 4.14 | -0.15 | ||||
5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -0.99 | -2.14 | ||||
6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 4.46 | 4.39 | ||||
7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 1.92 | 0.72 | ||
8 | be4 | be | 1 | -4 | -92.0 | -7.29 | -9.70 | ||||
9 | s2 | s8 | -4 | 1 | -106.0 | 7.15 | -0.02 | ||||
10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 0.70 | 0.55 | ||||
11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 3.90 | 3.15 | ||
12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 3.63 | 2.90 | ||
13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -0.19 | 2.87 |
MD | 1.92 | 1.00 | |||||||||
MAD | 3.37 | 2.97 | |||||||||
RMSD | 4.29 | 4.47 |