cyclo_6_-benzene
DOI: 10.14469/hpc/1977 Metadata
Created: 2016-12-14 07:45
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 | 8KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 66MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 14KB | 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/6C10H8.6Fe/c6*1-2-6-9(5-1)10-7-3-4-8-10;;;;;;/h6*1-8H;;;;;; |
inchi | InChI=1S/4C10H9.2C10H8.6Fe/c6*1-2-6-9(5-1)10-7-3-4-8-10;;;;;;/h4*1-9H;2*1-8H;;;;;; |
inchikey | PRTQKQVAAUELLV-UHFFFAOYSA-N |
inchikey | GKPYXZBOXVWTII-UHFFFAOYSA-N |