3a-4 in thf with three amines as proton transfer agents, Sn2 reaction TS1, wB97XD/Def2-SVPP, G = -921.644033, DG = 32.9

DOI: 10.14469/hpc/11462 Metadata

Created: 2022-10-18 06:42

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(2)-12-3-2.gjf 3KB chemical/x-gaussian-input Gaussian input file
3a-4-2(2)-12-3-2.log 869KB chemical/x-gaussian-log Gaussian log file
3a-4.fchk 6MB 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 -921.644033
inchi InChI=1S/C13H17NO.3CH5N/c1-12(10-15)7-13(8-12,9-14)11-5-3-2-4-6-11;3*1-2/h2-6H,1,7-10,14H2;3*2H2,1H3/t12-,13+;;;
inchikey KCAHHIUFSKJIJN-FBXAGFFGSA-N

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