DOI: 10.14469/hpc/11684 Metadata

Created: 2022-11-02 19:21

Last modified: 2022-11-07 16:33

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-23-10-3-2-2.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-23-10-3-2-2.log	765KB	chemical/x-gaussian-log	Gaussian log file
checkpoint-23.fchk	10MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	7KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/11700	Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R'

Subject Keywords

Keyword	Value
Gibbs_Energy	-1421.857212
inchi	InChI=1S/C16H20BNO4.C7H6O2/c1-20-17(21-2)22-16(19,15-11-7-4-8-12-15)18-13-14-9-5-3-6-10-14;8-7(9)6-4-2-1-3-5-6/h3-12H,13,18H2,1-2H3;1-5H,(H,8,9)/t16-;/m0./s1
inchi	InChI=1S/C14H14NO.C7H6O2.C2H6BO3/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;1-5-3(4)6-2/h1-10H,11,15H2;1-5H,(H,8,9);1-2H3
inchi	InChI=1S/C16H20BNO4.C7H6O2/c1-20-17(21-2)22-16(19,15-11-7-4-8-12-15)18-13-14-9-5-3-6-10-14;8-7(9)6-4-2-1-3-5-6/h3-12H,13,18H2,1-2H3;1-5H,(H,8,9)/t16-;/m0./s1
inchikey	AHOIEFARZKOVDY-UHFFFAOYSA-N
inchikey	HXVWEVCILFAXNQ-NTISSMGPSA-N

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