Fe doublet
DOI: 10.14469/hpc/2678 Metadata
Created: 2017-06-18 18:10
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 | 922 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 299KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 9MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 1KB | 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 |
---|---|
inchi | InChI=1S/C2H4N2.3ClH.Fe/c3-1-2-4;;;;/h1-4H;3*1H;/q-2;;;;+5/p-3/b2-1-;;;; |
inchi | InChI=1S/C2H4N2.3ClH.Fe/c3-1-2-4;;;;/h1-4H;3*1H;/q-1;;;;+4/p-3 |
inchi | InChI=1S/C2H4N2.3ClH.Fe/c3-1-2-4;;;;/h1-4H;3*1H;/q-2;;;;+5/p-3/b2-1-;;;; |
inchikey | QDOGVVRXWPMLSK-SQDRRJMKSA-K |
inchikey | NTPPNSOREMVCHH-UHFFFAOYSA-K |
inchikey | QDOGVVRXWPMLSK-SQDRRJMKSA-K |