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

Table 1

Relative energies of N₂₀C₄ isomers are shown in Figure 2. 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
T1 (C2h)	0.0	0.0	0.0
T2 (Cs)	+7.3	+4.8	+6.7
S1 (C2v)	+9.0	+20.5	+26.5
S2 (D2h)	+1.9	+13.9	+16.5
H1 (C2v)	+31.0	+49.9	+55.2
H2 (C2)	+21.4	+40.1	+44.0
H3 (C2)	+21.2	+39.0	+42.6
H4 (C2)	+20.1	+37.0	+40.9