Density functional: rPW86PBE
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 | 3.00 | 3.20 | 3.07 | ||||
2 | c20cage | c20bowl | -1 | 1 | -7.7 | -27.44 | -25.58 | -22.75 | ||||
3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.45 | 13.45 | 13.54 | ||||
4 | tmethen | omcb | -2 | 1 | -18.8 | 25.25 | 15.75 | 15.12 | ||||
5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 28.10 | 27.57 | 26.39 | ||||
6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 6.48 | 5.79 | 5.88 | ||||
7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 14.19 | 12.85 | 11.93 | ||
8 | be4 | be | 1 | -4 | -92.0 | -25.92 | -25.96 | -28.15 | ||||
9 | s2 | s8 | -4 | 1 | -106.0 | 23.94 | 19.62 | 12.72 | ||||
10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 16.94 | 16.56 | 16.94 | ||||
11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 9.80 | 9.23 | 8.55 | ||
12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 14.11 | 12.96 | 12.75 | ||
13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -30.51 | -26.66 | -23.64 |
MD | 5.49 | 4.52 | 4.03 | |||||||||
MAD | 18.40 | 16.55 | 15.50 | |||||||||
RMSD | 20.33 | 18.29 | 17.20 |