MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, in gas phase, separated zwitterionic intermediate stacked +- G = -1984.426827 ( -1984.448369) DG = 13.5

DOI: 10.14469/hpc/10412 Metadata

Created: 2022-05-05 09:41

Last modified: 2022-05-06 08:52

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-14-4-2-2.gjf 5KB chemical/x-gaussian-input Gaussian input file
checkpoint-14-4-2-2.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 25MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 12KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10406 3-Methyl-5-phenylpyrazole: a crystallographic enigma?

Subject Keywords

KeywordValue
Gibbs_Energy -1984.426827
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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