peracid epoxidation of aminoethene, TS -438.044292 Activation free energy 22.1 kcal/mol
DOI: 10.14469/hpc/4806 Metadata
Created: 2018-11-20 18:06
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 | 582KB | 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/4814 | Peracetic acid epoxidation of aminoethene |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -438.044292 |
| inchi | InChI=1S/C2H5N.C2H4O3/c1-2-3;1-2(3)5-4/h2H,1,3H2;4H,1H3 |
| inchi | InChI=1S/C4H9NO3/c1-4-6-8(3-2-5)9-7-4/h2H,3,5H2,1H3 |
| inchi | InChI=1S/C2H5N.C2H4O3/c1-2-3;1-2(3)5-4/h2H,1,3H2;4H,1H3 |
| inchikey | MWJGQPWYQXLEHZ-UHFFFAOYSA-N |
| inchikey | QUBOHGXDXIHDDA-UHFFFAOYSA-N |