3a-4 in thf with Li(thf)2.amine, proton transfer involving extra amine, wB97XD/Def2-SVPP, GS, G = -1297.194873

DOI: 10.14469/hpc/11473 Metadata

Created: 2022-10-19 09:37

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)-12-3-9-3-3.gjf 4KB chemical/x-gaussian-input Gaussian input file
3a-4-2(2)-12-3-9-3-3.log 2MB chemical/x-gaussian-log Gaussian log file
3a-4.fchk 13MB 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 -1297.194873
inchi InChI=1S/C13H17NO.2C4H8O.CH5N.CH4N.Li/c14-8-13(11-4-2-1-3-5-11)6-12(7-13)9-15-10-12;2*1-2-4-5-3-1;2*1-2;/h1-5H,6-10,14H2;2*1-4H2;2H2,1H3;2H,1H3;/q;;;;-1;+1
inchi InChI=1S/C15H26N3O.2C4H8O.Li/c1-16-20-18(2)21-17-10-15(13-6-4-3-5-7-13)8-14(9-15)11-19-12-14;2*1-2-4-5-3-1;/h3-7,16-18H,8-12H2,1-2H3;2*1-4H2;
inchi InChI=1S/C13H17NO.2C4H8O.CH5N.CH4N.Li/c14-8-13(11-4-2-1-3-5-11)6-12(7-13)9-15-10-12;2*1-2-4-5-3-1;2*1-2;/h1-5H,6-10,14H2;2*1-4H2;2H2,1H3;2H,1H3;/q;;;;-1;+1
inchikey BWQQVRGUONNFGI-UHFFFAOYSA-N
inchikey OTQCALLUQQXRAX-UHFFFAOYSA-N

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