Density functional: PBE0
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 | 0.98 | 1.17 | 1.04 | ||||
2 | c20cage | c20bowl | -1 | 1 | -7.7 | 9.20 | 11.06 | 13.18 | ||||
3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 8.09 | 8.09 | 8.18 | ||||
4 | tmethen | omcb | -2 | 1 | -18.8 | 10.04 | 1.16 | 1.18 | ||||
5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -7.76 | -8.09 | -9.20 | ||||
6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 22.23 | 21.67 | 21.69 | ||||
7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | -1.17 | -2.37 | -3.08 | ||
8 | be4 | be | 1 | -4 | -92.0 | -21.14 | -21.18 | -23.16 | ||||
9 | s2 | s8 | -4 | 1 | -106.0 | 8.76 | 4.78 | -1.56 | ||||
10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -5.97 | -6.24 | -5.92 | ||||
11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -8.37 | -8.91 | -9.42 | ||
12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -5.58 | -6.63 | -6.73 | ||
13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -11.51 | -7.82 | -5.26 |
MD | -0.17 | -1.02 | -1.46 | |||||||||
MAD | 9.29 | 8.40 | 8.43 | |||||||||
RMSD | 11.10 | 10.47 | 10.90 |