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

Table 3

Relative energies of N₁₆C₈ isomers are shown in Figure 4. 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	S (D4h)	H1 (D2)	H2 (D2d)
HF	0.0	−6.9	−4.2
PBE1PBE//HF	0.0	−4.6	+0.4
PBE1PBE	0.0	−6.0	−1.3
CCSD(T)//HF	0.0	−4.8	−0.8
CCSD(T)//PBE1PBE	0.0	−7.6	−4.1