HDA-2+4 mechanism, TS2, trans + HCl, p=H -1268.859262 =-1.50 compared to TS1
DOI: 10.14469/hpc/3974 Metadata
Created: 2018-03-27 08:01
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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 553KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 31MB | 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/C17H17O2.Cl/c18-16-9-5-4-8-15(16)17-14(10-11-19-17)12-13-6-2-1-3-7-13;/h1-9,12,14,17-18H,10-11H2;/t14-,17+;/m1./s1 |
| inchikey | KZOHPWAGMUZNMD-CVLQQERVSA-N |