Xi Boat 2 Temp (freq)
DOI: 10.14469/hpc/3024 Metadata
Created: 2017-09-02 16:02
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 | 6KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 25MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 11KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/1223 | Sulfoximine [3,3]-sigmatropic rearrangement at 298 K |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C26H38NO5S2Si.C9H9/c1-18(2)21-15-23(19(3)4)26(24(16-21)20(5)6)34(30,31)27-33(29,22-13-11-10-12-14-22)17-25(28)32-35(7,8)9;1-2-6-9-7-4-3-5-8-9/h10-20H,1-9H3;2-8H,1H2 |
| inchikey | SBRNHLHSKNICOX-UHFFFAOYSA-N |