peracid epoxidation of nitroethene, Def2-TZVPPD/DCM/M062X, TS
DOI: 10.14469/hpc/3620 Metadata
Created: 2018-02-13 19:19
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 | 5KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 483KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 10MB | 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/3631 | Peracetic acid expoxidation of nitroethene |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C2H4NO3.C2H3O2/c4-2-1-3(5)6;1-2(3)4/h1,4H,2H2;1H3 |
inchi | InChI=1S/C2H3NO2.C2H3O2.HO/c1-2-3(4)5;1-2(3)4;/h2H,1H2;1H3;1H |
inchi | InChI=1S/C2H4NO3.C2H3O2/c4-2-1-3(5)6;1-2(3)4/h1,4H,2H2;1H3 |
inchikey | GDUCMZIIIDJUKS-UHFFFAOYSA-N |
inchikey | SUKWYWLVQHUZHP-UHFFFAOYSA-N |
inchikey | GDUCMZIIIDJUKS-UHFFFAOYSA-N |