Sheppards proposal, O replacing bridging N IRC N---C TS, OH replacing NHMe
DOI: 10.14469/hpc/1579 Metadata
Created: 2016-09-10 17:01
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 | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 12MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 0 | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/312 | Amide |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C6H20B2N2O4/c1-6(11,14-7(2)12)10(5)8(3,13)9-4/h10,12-13H,9H2,1-5H3/t6-/m1/s1 |
| inchikey | MGEGTMUVAREZNJ-ZCFIWIBFSA-N |