Effect of C–O Bonding on the Stability and Energetics of High-Energy Nitrogen-Carbon Molecules N₁₀C₂ and N₁₆C₂

Table 3

Relative isomer energies (in kcal/mol) for N₁₆C₂ and its O₃ and CO₃ adducts. Energies calculated with CCSD(T)/cc-pVDZ method. Except where noted, all molecules are local minima confirmed by HF/cc-pVDZ vibrational frequencies.

	Isomer A	Isomer B	Isomer C	Isomer D
N16C2	Not minimum	+65.3	+28.8	0.0
N16C2O3	+40.5	+21.8	+9.3	0.0
N16C2CO3	+43.2	+20.6	+11.0	0.0