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4n-coronene [2017/02/20 16:30]
4n-coronene [2017/02/20 16:37] (current)
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|== Theoretical molecule ==||== Theoretical molecule ==|
|-||Theoretical prediction for Coronene molecule modified with with four nitrogen atoms :||+||Theoretical prediction for Coronene molecule modified with with four nitrogen atoms (here called as 4n-coronene). The files containing information about its geometry, how it was calculated and how the LCAO coefficients were taken are in the folder __tests/4N-coronene__. Her you can see the geometry of the molecule:|