DOI: 10.14469/hpc/12071 Metadata

Created: 2022-12-17 16:34

Last modified: 2025-02-14 17:42

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-13-5-2-7-2.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-13-5-2-7-2.log	946KB	chemical/x-gaussian-log	Gaussian log file
checkpoint-13.fchk	93MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	8KB	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	155MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14979	Catalytic amidation : One boron, one amine

Subject Keywords

Keyword	Value
Gibbs_Energy	-2036.832359
inchi	InChI=1S/C20H19BClNO3.C7H6O2.H2O/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);1H2/t20-;;/m1../s1
inchi	InChI=1S/C14H14NO.C7H6O2.C6H5BClO2.H2O/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;1H2
inchi	InChI=1S/C20H19BClNO3.C7H6O2.H2O/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);1H2/t20-;;/m1../s1
inchikey	PJLDWRKRYWOMEV-UHFFFAOYSA-N
inchikey	JESXVSRJCMNXPG-FAVHNTAZSA-N

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