peracid epoxidation of cyanoethene, Def2-TZVPPD/DCM/M062X, TS -474.926266 Activation free energy 37.1
DOI: 10.14469/hpc/3602 Metadata
Created: 2018-02-08 20:28
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 | 560KB | 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/3628 | Peracetic acid expoxidation of cyanoethene |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -474.926266 |
| inchi | InChI=1S/C3H3N.C2H3O2.HO/c1-2-3-4;1-2(3)4;/h2H,1H2;1H3;1H |
| inchi | InChI=1S/C3H4NO.C2H3O2/c4-2-1-3-5;1-2(3)4/h1,5H,3H2;1H3 |
| inchikey | UIUXLCLKEYUOAG-UHFFFAOYSA-N |
| inchikey | FANGBAGJSVZWTI-UHFFFAOYSA-N |
| inchikey | UIUXLCLKEYUOAG-UHFFFAOYSA-N |