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Calculated properties of the 22 carbon/nitrogen cubanoids

Some properties of the 22 possible carbon/nitrogen cubanoids (i.e., (CH) 8-n N n 0≤n≤8) have been calculated and are presented here. By use of the AM1 and PM3 semiempirical models, all the C/N cubanoids are shown to correspond to stationary points on the appropriate energy hypersurfaces. These stationary points are demonstrated to be local stable points via vibrational frequency calculations. The AM1 and PM3 models yield significantly different ΔH f s, and this disparity increases as the amount of nitrogen in the cubanoid increases