ethanimidoperoxoic acid epoxidation of propene, Def2-TZVPPD/DCM/M062X Product -402.213627
DOI: 10.14469/hpc/4787 Metadata
Created: 2018-11-10 17:32
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 | 379KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 9MB | 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/4786 | Ethanimidoperoxoic acid epoxidation of propene |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -402.213627 |
| inchi | InChI=1S/C3H6O.C2H5NO/c1-3-2-4-3;1-2(3)4/h3H,2H2,1H3;1H3,(H2,3,4)/t3-;/m1./s1 |
| inchi | InChI=1S/C5H11NO2/c1-4-3-8(4)9-6-5(2)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1 |
| inchi | InChI=1S/C3H6O.C2H5NO/c1-3-2-4-3;1-2(3)4/h3H,2H2,1H3;1H3,(H2,3,4)/t3-;/m1./s1 |
| inchikey | YGPQJVPNKGBEJL-SCSAIBSYSA-N |
| inchikey | AQNHSOLTELIDBD-AENDTGMFSA-N |