IRC ENEe 2nd 2
DOI: 10.14469/hpc/2783 Metadata
Created: 2017-07-24 08:49
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 | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 7MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 8MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 7KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/2514 | 'Retro-ene' decarboxylation for cinnamyl tosylmalonate |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C22H28O4SSi.CO2/c1-7-20(18-11-9-8-10-12-18)21(22(25-3)26-28(4,5)6)27(23,24)19-15-13-17(2)14-16-19;2-1-3/h7-16,20H,1H2,2-6H3;/b22-21+;/t20-;/m0./s1 |
| inchikey | FOPCEMBVNLAPGJ-MQDFYKAWSA-N |