3a-4 in thf with Li ions, amine with PT NHN and extra amine, TS4, Def2-TZVPP G = -1298.673141, DG = 26.9

DOI: 10.14469/hpc/11492 Metadata

Created: 2022-10-24 07:06

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. G = -1298.688068 @339K. DG = 27.2 kcal/mol @339K. DDG (no Li) = 5.1 kcal/mol @ 339K.

Files

FilenameSizeTypeDescription
3a-4-2(2)-12-3-9-4.gjf 4KB chemical/x-gaussian-input Gaussian input file
3a-4-2(2)-12-3-9-4.log 2MB chemical/x-gaussian-log Gaussian log file
3a-4.fchk 93MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 9KB 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 -1298.673141
Gibbs_Energy -1298.688068
inchi InChI=1S/C13H17NO.2C4H8O.CH5N.CH4N.Li/c1-12(10-15)7-13(8-12,9-14)11-5-3-2-4-6-11;2*1-2-4-5-3-1;2*1-2;/h2-6H,1,7-10,14H2;2*1-4H2;2H2,1H3;2H,1H3;/q;;;;-1;+1/t12-,13+;;;;;
inchi InChI=1S/C13H17NO.2C4H8O.CH5N.CH4N.Li/c1-12(10-15)7-13(8-12,9-14)11-5-3-2-4-6-11;2*1-2-4-5-3-1;2*1-2;/h2-6H,1,7-10,14H2;2*1-4H2;2H2,1H3;2H,1H3;/q-1;;;;;+1/t12-,13+;;;;;
inchikey DDZDFWVUDLMQTG-PPILHPPKSA-N
inchikey YMQDLRKKDZHGNQ-PPILHPPKSA-N

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