Me3N-CC zwitterion G=--250.005670 at 100A -250.014618

DOI: 10.14469/hpc/5640 Metadata

Created: 2019-05-16 16:29

Last modified: 2019-05-16 17:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 320KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -250.014618
inchi InChI=1S/C3H9N.C2/c1-4(2)3;1-2/h1-3H3;
inchi InChI=1S/C5H9N/c1-5-6(2,3(7-5)8-5)4(9-5)10-5/h3-4H,2H3
inchi InChI=1S/C3H9N.C2/c1-4(2)3;1-2/h1-3H3;
inchikey GIOIAOSAINRCSY-UHFFFAOYSA-N
inchikey QCRLAQKLPOGSAR-UHFFFAOYSA-N

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