10 Scented

DOI: 10.14469/hpc/7963 Metadata

Created: 2021-02-27 16:30

Last modified: 2021-02-28 07:44

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 981KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 21MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/7965 The chemistry of scents: Vetifer oil.

Subject Keywords

KeywordValue
Gibbs_Energy -659.703969
inchi InChI=1S/C15H22O/c1-9-12-7-13(16)10(2)15(12)6-5-11(8-15)14(9,3)4/h10-12H,1,5-8H2,2-4H3/t10-,11-,12-,15+/m1/s1
inchikey RVQOGXCBZWSGSS-BLTAXRJOSA-N

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