Density functional: B3LYP
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 | 1.55 | 1.90 | 1.66 | ||||
2 | c20cage | c20bowl | -1 | 1 | -7.7 | -29.54 | -25.26 | -20.90 | ||||
3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 9.03 | 9.02 | 9.19 | ||||
4 | tmethen | omcb | -2 | 1 | -18.8 | 26.21 | 12.03 | 11.00 | ||||
5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 24.40 | 23.75 | 21.27 | ||||
6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 3.57 | 2.56 | 2.79 | ||||
7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 11.26 | 9.22 | 7.53 | ||
8 | be4 | be | 1 | -4 | -92.0 | -3.64 | -3.71 | -8.14 | ||||
9 | s2 | s8 | -4 | 1 | -106.0 | 31.89 | 25.02 | 11.90 | ||||
10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 17.60 | 16.97 | 17.45 | ||||
11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 0.39 | -0.49 | -1.76 | ||
12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 3.37 | 1.61 | 1.09 | ||
13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -28.88 | -22.67 | -17.19 |
MD | 5.17 | 3.84 | 2.76 | |||||||||
MAD | 14.72 | 11.86 | 10.14 | |||||||||
RMSD | 18.74 | 15.11 | 12.32 |