14 annulene, two electrocyclic reactions or one cycloaddition reaction? Endo G = -541.815781 IRC
DOI: 10.14469/hpc/7434 Metadata
Created: 2020-09-30 07:26
Last modified: 2020-09-30 12:12
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 | 16MB | 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/C14H14/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-14H/t11-,12+,13-,14+ |
inchi | InChI=1S/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H/b2-1-,3-1-,4-2-,5-3?,6-4?,7-5-,8-6+,9-7?,10-8-,11-9-,12-10+,13-11-,14-12?,14-13- |
inchi | InChI=1S/C14H14/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-14H/t11-,12+,13-,14+ |
inchikey | YZEOILGFLMUVHR-KPWCQOOUSA-N |
inchikey | RYQWRHUSMUEYST-VXUFNMEGSA-N |
inchikey | YZEOILGFLMUVHR-KPWCQOOUSA-N |