HDA-2+4 mechanism, Reactant
DOI: 10.14469/hpc/2685 Metadata
Created: 2017-06-22 13:18
Last modified: 2023-06-13 14:26
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 | 998KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 27MB | 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/12683 | Spivey |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C17H16O2/c18-17-12-5-4-11-16(17)14-19-13-7-6-10-15-8-2-1-3-9-15/h1-6,8-12,14H,7,13H2/b10-6+,16-14+ |
| inchikey | PXEFDDJDKOSKIY-KMNNAZTRSA-N |