Density functional: B2GPPLYP
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 | 0.33 | 0.47 | 0.35 | ||||
2 | c20cage | c20bowl | -1 | 1 | -7.7 | -4.70 | -2.58 | -1.64 | ||||
3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 0.13 | 0.12 | 0.20 | ||||
4 | tmethen | omcb | -2 | 1 | -18.8 | 9.50 | 4.08 | 4.42 | ||||
5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 7.87 | 7.72 | 6.74 | ||||
6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 1.84 | 1.46 | 1.62 | ||||
7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 4.79 | 4.01 | 3.60 | ||
8 | be4 | be | 1 | -4 | -92.0 | -5.76 | -5.79 | -8.38 | ||||
9 | s2 | s8 | -4 | 1 | -106.0 | 16.75 | 14.05 | 6.85 | ||||
10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 9.92 | 9.67 | 9.90 | ||||
11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 2.90 | 2.57 | 2.20 | ||
12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 2.84 | 2.18 | 2.14 | ||
13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -4.47 | -2.00 | 0.11 |
MD | 3.23 | 2.76 | 2.16 | |||||||||
MAD | 5.52 | 4.36 | 3.70 | |||||||||
RMSD | 7.07 | 5.82 | 4.87 |