peracid epoxidation of hydroxyethene, Def2-TZVPPD/DCM/M062X TS -457.918278 Activation free energy 28.9
DOI: 10.14469/hpc/3606 Metadata
Created: 2018-02-10 12:56
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 | 4KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 434KB | 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 | -457.918278 |
inchi | InChI=1S/C2H3O2.C2H4O.HO/c1-2(3)4;1-2-3;/h1H3;2-3H,1H2;1H |
inchikey | AFWMIIIHIWSVJM-UHFFFAOYSA-N |