Cubane_OMe_Ph_Product_1 (opt freq)
DOI: 10.14469/hpc/2254 Metadata
Created: 2017-03-16 02:19
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 | 1MB | 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/c1-25-22-14-13-10-20(16(14)18(22)17(20)15(13)22)21(11-23,12-8-6-5-7-9-12)19(24)26-27(2,3)4/h5-9,13-18H,10H2,1-4H3/t13-,14-,15+,16+,17-,18-,20-,21-,22-/m0/s1 |
| inchikey | HJSORVDELYMXRV-KTNFMXMLSA-N |