3a-4 with three amines as proton transfer agents, IRC for last two proton transfers (TS3), wB97XD/Def2-TZVPP ==> Product, G = -922.839984

DOI: 10.14469/hpc/11491 Metadata

Created: 2022-10-23 15:00

Last modified: 2023-01-31 09:16

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
PF-4.gjf 3KB chemical/x-gaussian-input Gaussian input file
PF-4.log 3MB chemical/x-gaussian-log Gaussian log file
3a-4-2-2.fchk 50MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 7KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11474 General Synthesis of 3-Azabicyclo[3.1.1]heptanes and Evaluation of Their Properties as Saturated Isosteres

Subject Keywords

KeywordValue
Gibbs_Energy -922.839984
inchi InChI=1S/C13H17NO.3CH5N/c15-10-12-6-13(7-12,9-14-8-12)11-4-2-1-3-5-11;3*1-2/h1-5,14-15H,6-10H2;3*2H2,1H3/t12-,13+;;;
inchikey QPTDTZOXZHUYEA-FBXAGFFGSA-N

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