Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals
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Title
Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals
Authors
Keywords
Composite methods, DFT, Dipole moment, Electron affinity, Ionization potential, Singlet diradicals, Singlet-triplet gap, Thermochemistry
Journal
JOURNAL OF MOLECULAR MODELING
Volume 22, Issue 4, Pages -
Publisher
Springer Nature
Online
2016-03-12
DOI
10.1007/s00894-016-2950-z
References
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