C2 synthesis, C2 optimisation to reactant pentaF E=-1526.36998255
DOI: 10.14469/hpc/5637 Metadata
Created: 2019-05-16 08:41
Last modified: 2019-05-16 09:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 8KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 0 | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 2KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -1526.352799 |
inchi | InChI=1S/C6F5.C2I.BF4/c7-2-1-3(8)5(10)6(11)4(2)9;1-2-3;2-1(3,4)5 |
inchikey | OPHYIWAKKWYBQB-UHFFFAOYSA-N |