R-glyceraldehyde 4 diol optrot
DOI: 10.14469/hpc/6410 Metadata
Created: 2019-12-03 07:07
Last modified: 2019-12-05 08:09
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 | 34KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 2KB | 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/C3H8O4/c4-1-2(5)3(6)7/h2-7H,1H2/t2-/m1/s1 |
inchikey | MQVRLONNONYDJP-UWTATZPHSA-N |