10 Scented optrot
DOI: 10.14469/hpc/7964 Metadata
Created: 2021-02-27 18:21
Last modified: 2021-03-03 14:49
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 | 73KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 26MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/7965 | The chemistry of scents: Vetifer oil. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C15H22O/c1-9-12-7-13(16)10(2)15(12)6-5-11(8-15)14(9,3)4/h10-12H,1,5-8H2,2-4H3/t10-,11-,12-,15+/m1/s1 |
| inchikey | RVQOGXCBZWSGSS-BLTAXRJOSA-N |