tethered, 2B (CH2)5, Def2-TZVPP, TS G = -2296.176905

DOI: 10.14469/hpc/12317 Metadata

Created: 2023-03-01 07:27

Last modified: 2025-02-15 10:13

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
(CH2)5-8-9.gjf 6KB chemical/x-gaussian-input Gaussian input file
(CH2)5-8-9.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 221MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/14989 Catalytic amidation: Tethered experiments

Subject Keywords

KeywordValue
Gibbs_Energy -2296.176905
inchi InChI=1S/C14H14NO.C12H21B2NO3.C7H9N.C7H5O2.H2O/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;16-13-9-5-2-6-10-14(17,18-13)15-11-12-7-3-1-4-8-12;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-10H,11,15H2;1,3-4,7-8,16-17H,2,5-6,9-11,15H2;1-5H,6,8H2;1-5H;1H2
inchikey GYUQEZVULRRYRZ-UHFFFAOYSA-N

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