MEPHPY01 LC-wHPBE, Def2-TZVPP, two sym, two asym, 2-ve frequencies

DOI: 10.14469/hpc/10374 Metadata

Created: 2022-04-17 07:42

Last modified: 2022-04-17 10:49

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
MEPHPY01-2-2-2-11.gjf 5KB chemical/x-gaussian-input Gaussian input file
MEPHPY01-2-2-2-11.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 171MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10353 Amidation

Subject Keywords

KeywordValue
Gibbs_Energy -1985.004242
inchi InChI=1S/C10H11N2.2C10H10N2.C10H9N2/c4*1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7,11-12H,1H3;2*2-7H,1H3,(H,11,12);2-7H,1H3
inchikey IAIVVFJNZSZYNF-UHFFFAOYSA-N

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