1,3 shift with two water molecules + HCl trans + acetyl
DOI: 10.14469/hpc/5601 Metadata
Created: 2019-05-04 06:54
Last modified: 2019-05-04 07:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 3KB | 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/C5H9N3O.Cl.2H2O.H/c1-4(9)5-3-8(2)7-6-5;;;;/h7H,3H2,1-2H3;;2*1H2; |
inchikey | VYJZCUKJGOTZLP-UHFFFAOYSA-N |