DFT Coordinates File

DOI: 10.14469/hpc/5605 Metadata

Created: 2019-05-04 11:12

Last modified: 2019-05-04 12:00

Author: Nicholas Phillips

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

DFT coordinates for mechanistic analysis of hydrodefluorination

Files

FilenameSizeTypeDescription
Coordinates_B3PW91.mol2 23KB chemical/x-mol2

Member of collection / collaboration

DOIDescription
10.14469/hpc/5599 Selective Hydrodefluorination of Hexafluoropropene to Industrially Relevant Hydrofluoroolefins

Subject Keywords

KeywordValue
inchi InChI=1S/C3H2F6.C3H9N.Al.H2.2H/c4-1(2(5)6)3(7,8)9;1-4(2)3;;;;/h1-2H;1-3H3;;1H;;/t1-;;;;;/m1...../s1
inchikey YJODFRNXUPLLGJ-KZMZVNOFSA-N

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