nbo analysis of structural and electronic properties in b30n20
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abstract
in this paper, the structural properties of the b30n20 molecule have been investigated at b3lyp/6-31g (d) level of theory. the optimized structure and electronic properties calculations for the studiedmolecule have been performed using gaussian 03 program. a mathematical equation of third degreewas exploited for the correlation and exchange energy with the number of primitives. the naturalbonding orbital (nbo) analysis were performed on the b30n20 at the b3lyp/6-31g level of theory.
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Journal title:
journal of physical & theoretical chemistryISSN
volume 10
issue 1 2013
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