Density functional: revTPSSh
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 | 1.58 | 1.82 | 1.64 | ||||
2 | c20cage | c20bowl | -1 | 1 | -7.7 | 10.25 | 13.14 | 15.89 | ||||
3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 10.82 | 10.81 | 10.94 | ||||
4 | tmethen | omcb | -2 | 1 | -18.8 | 12.44 | 1.82 | 1.98 | ||||
5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -2.92 | -3.26 | -4.88 | ||||
6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 20.76 | 20.08 | 20.15 | ||||
7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 3.55 | 2.09 | 1.21 | ||
8 | be4 | be | 1 | -4 | -92.0 | -13.90 | -13.96 | -17.31 | ||||
9 | s2 | s8 | -4 | 1 | -106.0 | 13.52 | 8.58 | -2.34 | ||||
10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -6.38 | -6.75 | -6.33 | ||||
11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -3.53 | -4.17 | -4.85 | ||
12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -0.48 | -1.75 | -1.87 | ||
13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -31.40 | -26.81 | -22.56 |
MD | 1.10 | 0.13 | -0.64 | |||||||||
MAD | 10.12 | 8.85 | 8.61 | |||||||||
RMSD | 13.15 | 11.66 | 11.41 |