cyclo_3_-benzene optrot TPSSh
DOI: 10.14469/hpc/1971 Metadata
Created: 2016-12-13 06:45
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 | 3KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 51KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 7KB | 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/3C10H8.3Fe/c3*1-2-6-9(5-1)10-7-3-4-8-10;;;/h3*1-8H;;; |
inchikey | JEDAFGNAGFMGQZ-UHFFFAOYSA-N |