4: PhOHN-C TI CN app to N lp G = -608.597143 nmr spin spin

DOI: 10.14469/hpc/10585 Metadata

Created: 2022-06-07 17:38

Last modified: 2022-06-10 09:54

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
4-CN-app.gjf 1KB chemical/x-gaussian-input Gaussian input file
4-CN-app.log 144KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 9MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10593 Checking a conclusion we made in 1987: Tetrahedral intermediates formed by nitrogen and oxygen attack of aromatic hydroxylamines on acetyl cyanide

Subject Keywords

KeywordValue
inchi InChI=1S/C9H10N2O2/c1-9(12,7-10)11(13)8-5-3-2-4-6-8/h2-6,12-13H,1H3/t9-/m1/s1
inchikey LNCCGEXXSLJVQC-SECBINFHSA-N

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