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Structural flexibility of DABCO. Ab initio and DFT benchmark study

Research output: Contribution to journal › Article › peer-review

DOI

https://doi.org/10.1016/j.cplett.2016.11.042
Final published version

Original language	English
Pages (from-to)	87-90
Number of pages	4
Journal	Chemical Physics Letters
Volume	667
DOIs	https://doi.org/10.1016/j.cplett.2016.11.042
Publication status	Published - 1 Jan 2017

Research areas

Ab initio calculations, Bicyclo[2.2.2]octane, Conformations, Twisting potential, TRIETHYLENEDIAMINE, VIBRATIONAL-SPECTRA, SUZUKI-MIYAURA, HYBRID DENSITY FUNCTIONALS, ACCURACY, MOLECULES, 2ND DERIVATIVES, CHEMISTRY, DYNAMICS, ELECTRONIC-STRUCTURE

OECD FOS+WOS

ID: 10319925