3a-4 in thf with three amines as PT mechanism, TS2, wB97XD/Def2-TZVPP, G = -922.793933

DOI: 10.14469/hpc/11481 Metadata

Created: 2022-10-20 07:28

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
3a-4-2-5-8.gjf 3KB chemical/x-gaussian-input Gaussian input file
3a-4-2-5-8.log 994KB chemical/x-gaussian-log Gaussian log file
3a-4-2.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 -922.793933
inchi InChI=1S/C13H16NO.CH6N.2CH5N/c15-10-12-6-13(7-12,9-14-8-12)11-4-2-1-3-5-11;3*1-2/h1-5,14H,6-10H2;1-2H3;2*2H2,1H3/t12-,13+;;;
inchikey DWAWURSLCFKACZ-FBXAGFFGSA-N

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