peracid epoxidation of hydroxyethene, Def2-TZVPPD/DCM/M062X, Reactant -457.964406
DOI: 10.14469/hpc/3617 Metadata
Created: 2018-02-13 07:50
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 | 95KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 8MB | 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/3632 | Peracetic acid expoxidation of hydroxyethene |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -457.964406 |
inchi | InChI=1S/C2H4O3.C2H4O/c1-2(3)5-4;1-2-3/h4H,1H3;2-3H,1H2 |
inchikey | MNYOPIKLDMPBHW-UHFFFAOYSA-N |