LOFPON NBO

DOI: 10.14469/hpc/8682 Metadata

Created: 2021-07-26 17:53

Last modified: 2021-07-26 18:00

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 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB 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 -1208.496802
inchi InChI=1S/C14H16NO.Cl.H2O/c1-14(16)11-8-4-6-10-7-5-9-12(13(10)11)15(14,2)3;;/h4-9,16H,1-3H3;;1H2/t14-;;/m0../s1
inchi InChI=1S/C14H18ClNO2/c1-14(17)8-4-6-10-13-11(20-15(19-10)21-18)7-5-9(12(8)13)16(14,2)3/h4-7,17-18H,1-3H3/t14-/m0/s1
inchi InChI=1S/C14H16NO.Cl.H2O/c1-14(16)11-8-4-6-10-7-5-9-12(13(10)11)15(14,2)3;;/h4-9,16H,1-3H3;;1H2/t14-;;/m0../s1
inchikey CVWBXCDJBQFMNV-AWEZNQCLSA-N
inchikey HYTSKPQUCGWLLZ-UTLKBRERSA-N

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