Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory
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Title
Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory
Authors
Keywords
Shannon entropy, Fisher information, Frontier orbitals, HOMO/LUMO gap, Density functional reactivity theory
Journal
JOURNAL OF MOLECULAR MODELING
Volume 23, Issue 1, Pages -
Publisher
Springer Nature
Online
2016-12-08
DOI
10.1007/s00894-016-3175-x
References
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