3a-4 in thf with Li(thf)2.amine with proton transfer involving extra amine, IRC for TS1 (sn2), wB97XD/Def2-TZVPP, ==> Product G = -1298.781321

DOI: 10.14469/hpc/11511 Metadata

Created: 2022-10-24 20:04

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)-12-3-8-6-4.gjf 4KB chemical/x-gaussian-input Gaussian input file
3a-4-2(2)-12-3-8-6-4.log 841KB chemical/x-gaussian-log Gaussian log file
3a-4.fchk 93MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 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 -1298.781321
inchi InChI=1S/C13H16NO.2C4H8O.2CH5N.Li/c15-10-12-6-13(7-12,9-14-8-12)11-4-2-1-3-5-11;2*1-2-4-5-3-1;2*1-2;/h1-5,14H,6-10H2;2*1-4H2;2*2H2,1H3;/q-1;;;;;+1/t12-,13+;;;;;
inchikey KHWRSXIUSAWNNX-PPILHPPKSA-N

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