Density functional: B97-1
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 | 1.48 | 1.79 | 1.50 | ||||
2 | c20cage | c20bowl | -1 | 1 | -7.7 | -8.31 | -3.21 | -2.27 | ||||
3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 9.16 | 9.14 | 9.29 | ||||
4 | tmethen | omcb | -2 | 1 | -18.8 | 15.47 | 4.88 | 5.76 | ||||
5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 10.57 | 10.06 | 8.31 | ||||
6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 7.73 | 6.91 | 7.35 | ||||
7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 3.89 | 2.25 | 1.54 | ||
8 | be4 | be | 1 | -4 | -92.0 | -6.21 | -6.28 | -11.49 | ||||
9 | s2 | s8 | -4 | 1 | -106.0 | 10.99 | 5.22 | -8.23 | ||||
10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 2.44 | 1.77 | 2.35 | ||||
11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -3.98 | -4.67 | -5.36 | ||
12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -1.07 | -2.48 | -2.45 | ||
13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -25.46 | -20.34 | -16.78 |
MD | 1.29 | 0.39 | -0.81 | |||||||||
MAD | 8.21 | 6.08 | 6.36 | |||||||||
RMSD | 10.42 | 7.78 | 7.72 |