O tosyl Reactant 1 gdp (opt freq)
DOI: 10.14469/hpc/2879 Metadata
Created: 2017-08-10 08:40
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 | 11MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 19MB | 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/2793 | G(d,p) tosylmalonate [3,3]-sigmatropic rearrangement |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C24H27NO6SSi/c1-18-8-14-21(15-9-18)32(27,28)22(23(26)29-2)24(31-33(3,4)5)30-16-6-7-19-10-12-20(17-25)13-11-19/h6-15H,16H2,1-5H3/b7-6+,24-22- |
| inchikey | JSJGRGBWFLVWBY-KCNBFWLOSA-N |