jo00879a006, RP 3-4

DOI: 10.14469/hpc/11252 Metadata

Created: 2022-10-02 20:46

Last modified: 2022-10-04 14:43

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
4-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
4-2.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/C9H16N2O/c1-8(2)5-6-9(3,4)11-7(12)10-8/h5-6H2,1-4H3
inchi InChI=1S/C9H16N2O/c1-8(2)5-6-9(3,4)11-7(12)10(8)11/h5-6H2,1-4H3/t10-,11+
inchi InChI=1S/C9H16N2O/c1-8(2)5-6-9(3,4)11-7(12)10-8/h5-6H2,1-4H3
inchikey JOEIKJQGMYQWHP-UHFFFAOYSA-N
inchikey KRFJDUNTPOQDQP-PHIMTYICSA-N
inchikey JOEIKJQGMYQWHP-UHFFFAOYSA-N

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