TS7, Tethered Ad-Cy model, TS Def2-TZVPP, TS, G = -2551.798703

DOI: 10.14469/hpc/12315 Metadata

Created: 2023-02-28 13:04

Last modified: 2025-02-15 10:12

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
ad-cy-DFT-5-2-7-17.gjf 6KB chemical/x-gaussian-input Gaussian input file
ad-cy-DFT-5-2-7-17.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 273MB 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 -2551.798703
inchi InChI=1S/C14H14NO.C9H17B3O4.2C7H9N.C7H5O2.H2O/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;13-10-4-1-7-8-2-5-11(14)16-12(15-10)6-3-9(7)8;2*8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-10H,11,15H2;7-9,13-14H,1-6H2;2*1-5H,6,8H2;1-5H;1H2/t;7-,8+,9-;;;;
inchikey CUTRTGTYSCAJJT-VREDKHANSA-N

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