MEPHPY01 B3LYP+GD3BJ. Def2-TZVPP, TS for PT saddle=3 G = -1986.690265

DOI: 10.14469/hpc/10501 Metadata

Created: 2022-05-16 06:22

Last modified: 2022-05-16 09:27

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
MEPHPY01-6-6-2-2-7-8-6-7-2-5-2-4-2-2-5.gjf 5KB chemical/x-gaussian-input Gaussian input file
MEPHPY01-6-6-2-2-7-8-6-7-2-5-2-4-2-2-5.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 172MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 12KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -1986.690265
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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