Xiv_Product_1 (opt freq)
DOI: 10.14469/hpc/2278 Metadata
Created: 2017-03-16 02:35
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 | 10MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 15MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 11KB | chemical/x-cml | 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/C35H47NO5S2Si/c1-11-30(27-18-14-12-15-19-27)34(35(37)41-44(8,9)10)42(38,29-20-16-13-17-21-29)36-43(39,40)33-31(25(4)5)22-28(24(2)3)23-32(33)26(6)7/h11-26,30,34H,1H2,2-10H3/t30-,34+/m0/s1 |
| inchikey | CQIZGNPERWKVJP-BFGHFXMOSA-N |