Density functional: PW6B95
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 | 0.66 | 0.82 | 0.69 | ||||
2 | c20cage | c20bowl | -1 | 1 | -7.7 | -2.63 | -0.50 | -0.51 | ||||
3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 7.37 | 7.36 | 7.42 | ||||
4 | tmethen | omcb | -2 | 1 | -18.8 | 11.27 | 4.50 | 5.83 | ||||
5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -0.43 | -0.53 | -1.13 | ||||
6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 17.58 | 17.15 | 17.21 | ||||
7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 5.47 | 4.56 | 4.44 | ||
8 | be4 | be | 1 | -4 | -92.0 | -13.50 | -13.54 | -14.94 | ||||
9 | s2 | s8 | -4 | 1 | -106.0 | 14.92 | 11.79 | 7.02 | ||||
10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -1.66 | -1.90 | -1.50 | ||||
11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -5.93 | -6.32 | -6.49 | ||
12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -3.47 | -4.25 | -4.07 | ||
13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -17.48 | -14.54 | -12.96 |
MD | 0.93 | 0.35 | 0.08 | |||||||||
MAD | 7.87 | 6.75 | 6.48 | |||||||||
RMSD | 9.95 | 8.71 | 8.36 |