Cubane_OMe_Ph_Reactant_iso1 (opt freq)
DOI: 10.14469/hpc/1521 Metadata
Created: 2016-09-08 04:36
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 | 2MB | 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/C22H25NO3Si/c1-24-22-17-14-18(22)16-19(22)15(17)21(14,16)11-25-20(26-27(2,3)4)13(10-23)12-8-6-5-7-9-12/h5-9,14-19H,11H2,1-4H3/b20-13-/t14-,15+,16-,17-,18+,19-,21+,22- |
| inchikey | AZGXTOVYTPDIJL-QMUPLJDFSA-N |