peracid epoxidation of nitroethene, Def2-TZVPPD/DCM/M062X, Reactant -587.248820
DOI: 10.14469/hpc/3649 Metadata
Created: 2018-02-19 06:39
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 | 1MB | 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 |
|---|---|
| Gibbs_Energy | -587.248820 |
| inchi | InChI=1S/C2H3NO2.C2H4O3/c1-2-3(4)5;1-2(3)5-4/h2H,1H2;4H,1H3 |
| inchikey | UZLGZJJGOWHACR-UHFFFAOYSA-N |