BrF3
DOI: 10.14469/hpc/2160 Metadata
Created: 2017-02-14 08:18
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 455 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 319KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 340KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 538 | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 109KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/BrF.2F/c1-2;; |
inchi | InChI=1S/BrF3/c2-1(3)4 |
inchi | InChI=1S/BrF.2F/c1-2;; |
inchikey | PONIXUPTBDQQLI-UHFFFAOYSA-N |
inchikey | FQFKTKUFHWNTBN-UHFFFAOYSA-N |
inchikey | PONIXUPTBDQQLI-UHFFFAOYSA-N |