DOI: 10.14469/hpc/11960 Metadata

Created: 2022-11-30 16:42

Last modified: 2025-03-02 16:14

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint-13.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-13.log	726KB	chemical/x-gaussian-log	Gaussian log file
checkpoint-13.fchk	13MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	8KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/15018	Catalytic amidation: Miscellaneous

Subject Keywords

Keyword	Value
Gibbs_Energy	-1958.463329
inchi	InChI=1S/C20H19BClNO3.C7H6O2/c22-19-14-8-7-13-18(19)21(25)26-20(24,17-11-5-2-6-12-17)23-15-16-9-3-1-4-10-16;8-7(9)6-4-2-1-3-5-6/h1-14,25H,15,23H2;1-5H,(H,8,9)/t20-;/m1./s1
inchi	InChI=1S/C14H14NO.C7H6O2.C6H5BClO2/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;8-6-4-2-1-3-5(6)7(9)10/h1-10H,11,15H2;1-5H,(H,8,9);1-4,9H
inchi	InChI=1S/C20H19BClNO3.C7H6O2/c22-19-14-8-7-13-18(19)21(25)26-20(24,17-11-5-2-6-12-17)23-15-16-9-3-1-4-10-16;8-7(9)6-4-2-1-3-5-6/h1-14,25H,15,23H2;1-5H,(H,8,9)/t20-;/m1./s1
inchikey	YPUSXTNTBVMOIF-UHFFFAOYSA-N
inchikey	ONWBJTPJRORQSF-VEIFNGETSA-N

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