P Tosyl Reactant 2 gdp (opt freq)
DOI: 10.14469/hpc/2898 Metadata
Created: 2017-08-13 14:09
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 | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 18MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 8KB | 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/C24H30O6SSi/c1-18-9-13-20(14-10-18)8-7-17-29-24(30-32(4,5)6)22(23(25)28-3)31(26,27)21-15-11-19(2)12-16-21/h7-16H,17H2,1-6H3/b8-7+,24-22- |
| inchikey | YGFRPDCYXGNBQY-YMTNFLLESA-N |