N tosyl TS 4 (Def2TZVPP opt freq ts)
DOI: 10.14469/hpc/2778 Metadata
Created: 2017-07-24 08:47
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 0 | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 0 | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/2777 | Malonate Def2TZVPP |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C14H19O6SSi.C9H9/c1-10-6-8-11(9-7-10)21(17,18)12(13(15)19-2)14(16)20-22(3,4)5;1-2-6-9-7-4-3-5-8-9/h6-9H,1-5H3;2-8H,1H2 |
| inchikey | FGSPQJBUQNAORF-UHFFFAOYSA-N |