Cope amination IRC
DOI: 10.14469/hpc/8314 Metadata
Created: 2021-06-05 05:37
Last modified: 2021-06-05 07:18
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 3KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C8H13NO/c10-9-6-5-7-3-1-2-4-8(7)9/h6-8H,1-5H2/t7-,8-/m1/s1 |
inchi | InChI=1S/C8H13NO/c10-9-7-6-8-4-2-1-3-5-8/h2,4,7-8,10H,1,3,5-6H2/b9-7+/t8-/m1/s1 |
inchi | InChI=1S/C8H13NO/c10-9-6-5-7-3-1-2-4-8(7)9/h6-8H,1-5H2/t7-,8-/m1/s1 |
inchikey | XKHSGVIMFMLPNK-HTQZYQBOSA-N |
inchikey | ZBMGCXRVVFSNJU-KGOFQHAKSA-N |
inchikey | XKHSGVIMFMLPNK-HTQZYQBOSA-N |