Cubane_OMe_Ph_1 (opt ts freq)
DOI: 10.14469/hpc/1485 Metadata
Created: 2016-09-06 23:34
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 | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 6KB | 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/C12H14NO2Si.C10H11O/c1-16(2,3)15-12(14)11(9-13)10-7-5-4-6-8-10;1-9-3-6-4(9)8-5(9)7(3)10(6,8)11-2/h4-8H,1-3H3;3-8H,1H2,2H3/t;3-,4+,5-,6-,7+,8-,9+,10- |
| inchikey | BDBYBXXMOBBJGR-YHPPGPBJSA-N |