Part II.: Gaussian, complete basis set and density functional theory stability evaluation of the singlet states of Cn (n=1-6):: energy differences, HOMO-LUMO band gaps, and aromaticity

Although the neutral forms of these carbon clusters have been investigated, no studies regarding the less stable singlet forms have been performed. In this manuscript, the stability properties of these clusters will be examined with the advanced CBS-Q, G2, G3, G3B3 high level ab initio methods as well as the density functional theory B3LYP/6-311 + +G (3df, 3pd) method. (C) 2002 Elsevier Science B.V. All rights reserved.