Ph-Stevens, TS 1,2 with retention "forbidden", UHF, rotamer, G = -522.828601 IRC
DOI: 10.14469/hpc/7854 Metadata
Created: 2021-01-29 07:29
Last modified: 2021-01-29 17:42
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 | 10MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | 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/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C7H7.C5H12N/c1-7-5-3-2-4-6-7;1-5(2)6(3)4/h2-6H,1H2;1-4H3 |
| inchikey | DEBJOBSQZMRNET-UHFFFAOYSA-N |