IRC_Xi_1 (IRC)
DOI: 10.14469/hpc/1303 Metadata
Created: 2016-08-14 22:42
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 | 0 | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 0 | 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/c1-26(2)30-23-32(27(3)4)35(33(24-30)28(5)6)43(38,39)36-42(37,31-20-14-11-15-21-31)25-34(41-44(7,8)9)40-22-16-19-29-17-12-10-13-18-29/h10-21,23-28H,22H2,1-9H3/b19-16+,34-25- |
| inchikey | WBRGBYRKHFDMAB-NEOTWXOWSA-N |