HDA-2+4 mechanism,TS1, cis + HCl, p=NH2 -1324.235013
DOI: 10.14469/hpc/4080 Metadata
Created: 2018-04-18 19:57
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 | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 34MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| HOMO-cis.pdf | 871KB | application/pdf | HOMO |
| HOMO-cis.cub.jvxl | 431KB | chemical/x-jvxl | HOMO as a jvxl compressed cube file, for use with JSmol. |
| HOMO-cis.cub.xyz | 1KB | chemical/x-xyz | Coordinates for use with jvxl file |
| cis-nci.pdf | 351KB | application/pdf | NCI (non-covalent-interactions) plot |
| cis-nci.jvxl | 484KB | chemical/x-jvxl | NCI surface in jvxl format. |
| cis-nci.xyz | 1KB | chemical/x-xyz | Coordinates for NCI jvxl surface |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/4068 | FAIR data for Acid Catalyzed Furanochromane Formation â Stepwise via an Oxonium Prins Reaction or Concerted via a Hetero Diels Alder Reaction? HCl catalyzed cis stereochemistry |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C17H18NO2.Cl/c18-16-10-8-14(9-11-16)5-3-4-12-20-13-15-6-1-2-7-17(15)19;/h1-3,5-11,13,19H,4,12,18H2;/b5-3+; |
| inchikey | LECAGYYBLBHNMY-WGCWOXMQSA-N |