Fe oxalate, quintet, TS for C-C cleavage
DOI: 10.14469/hpc/2336 Metadata
Created: 2017-03-21 20:01
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 | 5KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 246KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 1KB | chemical/x-cml | 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 |
---|---|
inchi | InChI=1S/2CO2.Fe/c2*2-1-3;/q;-2;+2 |
inchikey | AKKCRTSHKIBWEC-UHFFFAOYSA-N |