Density functional: M11L
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) | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
1 | ISO_E36 | ISO_P36 | 1 | -1 | -1.0 | -0.92 | -0.71 | ||||
2 | c20cage | c20bowl | -1 | 1 | -7.7 | -3.57 | -0.12 | ||||
3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 11.51 | 11.49 | ||||
4 | tmethen | omcb | -2 | 1 | -18.8 | 9.12 | 1.90 | ||||
5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 1.54 | 1.21 | ||||
6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 11.73 | 11.17 | ||||
7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 6.46 | 5.34 | ||
8 | be4 | be | 1 | -4 | -92.0 | -10.85 | -10.90 | ||||
9 | s2 | s8 | -4 | 1 | -106.0 | 31.44 | 27.53 | ||||
10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 3.85 | 3.40 | ||||
11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -2.23 | -2.70 | ||
12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -1.15 | -2.11 | ||
13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | 18.73 | 22.21 |
MD | 5.82 | 5.21 | |||||||||
MAD | 8.70 | 7.75 | |||||||||
RMSD | 12.05 | 11.38 |