Cubane dCr CN substrate 1 (NMR)
DOI: 10.14469/hpc/3018 Metadata
Created: 2017-08-31 14:16
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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 58KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | application/xml | 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/C14H13NO4/c1-18-12(17)14-9-6-10(14)8-11(14)7(9)13(6,8)4-19-5(16)2-3-15/h6-11H,2,4H2,1H3/t6-,7+,8-,9-,10+,11-,13+,14- |
| inchikey | SZPJOVXYLRWBHU-HWEXURIWSA-N |