peracid expoxidation of propene, Def2-TZVPPD/DCM/M062X, TS -421.967041 Activation free energy 29.1
DOI: 10.14469/hpc/3600 Metadata
Created: 2018-02-06 17:01
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 | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 349KB | 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/3627 | Peracetic acid expoxidation of propene |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -421.967041 |
| inchi | InChI=1S/C3H6.C2H3O2.HO/c1-3-2;1-2(3)4;/h3H,1H2,2H3;1H3;1H |
| inchikey | MIOGMIRMITWRQV-UHFFFAOYSA-N |