Density functional: PWPB95
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 | 0.90 | 1.02 | 0.91 | ||||
2 | c20cage | c20bowl | -1 | 1 | -7.7 | 4.58 | 6.37 | 6.31 | ||||
3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 3.26 | 3.26 | 3.31 | ||||
4 | tmethen | omcb | -2 | 1 | -18.8 | 6.91 | 1.50 | 2.89 | ||||
5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -2.87 | -2.96 | -3.41 | ||||
6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 10.74 | 10.38 | 10.47 | ||||
7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 4.36 | 3.62 | 3.60 | ||
8 | be4 | be | 1 | -4 | -92.0 | -7.98 | -8.01 | -9.40 | ||||
9 | s2 | s8 | -4 | 1 | -106.0 | 7.75 | 5.21 | 0.58 | ||||
10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -4.06 | -4.25 | -3.91 | ||||
11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -0.36 | -0.67 | -0.78 | ||
12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 0.85 | 0.23 | 0.42 | ||
13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -11.54 | -9.17 | -7.78 |
MD | 0.96 | 0.50 | 0.25 | |||||||||
MAD | 5.09 | 4.36 | 4.14 | |||||||||
RMSD | 6.18 | 5.39 | 5.26 |