IRC_Cubane_SO2py_1 (IRC)
DOI: 10.14469/hpc/1390 Metadata
Created: 2016-08-28 23:45
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 | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 7KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/1343 | Cubane boat TS for ring expansion and rearrangement |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C21H25NO6SSi/c1-26-19(23)21-16-13-17(21)15-18(21)14(16)20(13,15)10-27-12(28-30(2,3)4)9-29(24,25)11-7-5-6-8-22-11/h5-9,13-18H,10H2,1-4H3/b12-9-/t13-,14+,15-,16-,17+,18-,20+,21- |
| inchikey | IJOQAIRHAUDFRV-DMJCWUSESA-N |