HDA-2+4 mechanism, TS1, trans + HCl, p=Me IRC
DOI: 10.14469/hpc/4180 Metadata
Created: 2018-05-18 06:46
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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 35MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3985 | FAIR data for Acid Catalyzed Furanochromane Formation â Stepwise via an Oxonium Prins Reaction or Concerted via a Hetero Diels Alder Reaction? HCl catalyzed trans stereochemistry |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C18H19O2.Cl/c1-13-6-8-14(9-7-13)12-15-10-11-20-18(15)16-4-2-3-5-17(16)19;/h2-9,12,15,18-19H,10-11H2,1H3;/t15-,18+;/m1./s1 |
| inchikey | CNZPQTRHYCJAJZ-CFILVAQYSA-N |