DFT Coordinates File
DOI: 10.14469/hpc/5605 Metadata
Created: 2019-05-04 11:12
Last modified: 2019-05-04 12:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
DFT coordinates for mechanistic analysis of hydrodefluorination
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Coordinates_B3PW91.mol2 | 23KB | chemical/x-mol2 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5599 | Selective Hydrodefluorination of Hexafluoropropene to Industrially Relevant Hydrofluoroolefins |
Subject Keywords
| Keyword | Value |
|---|---|
| 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 |