Tethered, 3B, 3A, (CH2)4 bridge, G = -2256.866091

DOI: 10.14469/hpc/12301 Metadata

Created: 2023-02-23 09:06

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
checkpoint.gjf 6KB chemical/x-gaussian-input Gaussian input file
checkpoint.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 210MB 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 -2256.866091
inchi InChI=1S/C14H14NO.C11H19B2NO3.C7H9N.C7H5O2.H2O/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;15-12-8-4-5-9-13(16,17-12)14-10-11-6-2-1-3-7-11;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-10H,11,15H2;1-3,6-7,15-16H,4-5,8-10,14H2;1-5H,6,8H2;1-5H;1H2
inchikey DTARYRYPHNJTOG-UHFFFAOYSA-N

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