DOI: 10.14469/hpc/12072 Metadata

Created: 2022-12-17 16:38

Last modified: 2025-03-02 16:07

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-13-5-2-3-5.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-13-5-2-3-5.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	55MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	6KB	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	93MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/15018	Catalytic amidation: Miscellaneous

Subject Keywords

Keyword	Value
Gibbs_Energy	-1245.272441
inchi	InChI=1S/C14H15NO2.C7H6O2.H2O/c16-14(17,13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;/h1-10,16H,11,15H2;1-5H,(H,8,9);1H2/t14-;;/m0../s1
inchi	InChI=1S/C14H14NO.C7H6O2.H2O.HO/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;;/h1-10H,11,15H2;1-5H,(H,8,9);1H2;1H
inchi	InChI=1S/C14H15NO2.C7H6O2.H2O/c16-14(17,13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;/h1-10,16H,11,15H2;1-5H,(H,8,9);1H2/t14-;;/m0../s1
inchikey	QRLNDLORIPAPBA-UHFFFAOYSA-N
inchikey	WQKGFTUZGAOZST-UTLKBRERSA-N

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