4n-coronene
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4n-coronene [2017/02/20 16:30] krejcio created |
4n-coronene [2017/02/20 16:37] krejcio |
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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: |
| {{:4n-coronene.png|}} | {{:4n-coronene.png|}} | ||
4n-coronene.txt ยท Last modified: 2017/02/20 16:37 (external edit)
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