Cyclopropenium acetylide
DOI: 10.14469/hpc/8399 Metadata
Created: 2021-07-11 09:07
Last modified: 2021-07-21 07:29
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 639 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 93KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 1KB | application/xml | Optimised geometry |
wavefunction.wfn | 83KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -191.476630 |
inchi | InChI=1S/C5H2/c1-2-5-3-4-5/h3-4H |
inchikey | FBLJMOGYMIJVLZ-UHFFFAOYSA-N |