3-O methyl

DOI: 10.14469/hpc/2363 Metadata

Created: 2017-03-26 08:18

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 417KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 7MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB chemical/x-cml Optimised geometry
wavefunction.wfn 316KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/C7H12O/c1-5-6(2)7(5,3)8-4/h1-4H3
inchi InChI=1S/C7H12O/c1-5-6(2)7(5,3)8(5,6)4/h1-4H3/t5-,6+,7-
inchi InChI=1S/C7H12O/c1-5-6(2)7(5,3)8-4/h1-4H3
inchikey LQHGGRWQYMIFTB-UHFFFAOYSA-N
inchikey AXYGMLMTDDKHOO-KVSKUHBBSA-N
inchikey LQHGGRWQYMIFTB-UHFFFAOYSA-N

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