Density functional: MPW2PLYP
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 | 0.69 | 0.82 | 0.72 | ||||
2 | c20cage | c20bowl | -1 | 1 | -7.7 | -11.35 | -9.34 | -9.30 | ||||
3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 2.32 | 2.31 | 2.37 | ||||
4 | tmethen | omcb | -2 | 1 | -18.8 | 12.00 | 6.43 | 7.04 | ||||
5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 12.30 | 12.16 | 11.55 | ||||
6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 1.30 | 0.93 | 1.00 | ||||
7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 5.59 | 4.81 | 4.55 | ||
8 | be4 | be | 1 | -4 | -92.0 | -5.86 | -5.89 | -6.92 | ||||
9 | s2 | s8 | -4 | 1 | -106.0 | 18.88 | 16.19 | 13.30 | ||||
10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 12.39 | 12.15 | 12.43 | ||||
11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 1.40 | 1.07 | 0.84 | ||
12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 2.00 | 1.34 | 1.39 | ||
13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -9.95 | -7.46 | -6.54 |
MD | 3.21 | 2.73 | 2.49 | |||||||||
MAD | 7.39 | 6.22 | 6.00 | |||||||||
RMSD | 9.25 | 7.89 | 7.45 |