Carbon Substitution on N₂₄ Cages: Crossover between Triangular and Hexagonal Structures

Table 2

Relative energies of N₁₈C₆ isomers are shown in Figure 3. All energies are calculated with cc-pVDZ basis set. Energies are in kcal/mol. Point group symmetries of each isomer are listed with the isomer name.

Molecule	HF	PBE1PBE//HF	CCSD(T)//HF
T (C3v)	0.0	0.0	0.0
S (C2v)	−55.0	−46.7	−39.5
H1 (C1)	−48.0	−32.9	−26.0
H2 (Cs)	−46.9	−31.3	−24.7