DOI: 10.14469/hpc/11453 Metadata

Created: 2022-10-15 18:02

Last modified: 2022-10-18 09:11

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-23-10-3-6-4-5.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-23-10-3-6-4-5.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.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/10353	Amidation

Subject Keywords

Keyword	Value
Gibbs_Energy	-2226.344159
inchi	InChI=1S/C15H17BClNO3.C7H5ClO2/c1-18-15(19,13-10-6-7-11-14(13)17)21-16(20-2)12-8-4-3-5-9-12;8-6-4-2-1-3-5(6)7(9)10/h3-11H,18H2,1-2H3;1-4H,(H,9,10)/t15-;/m0./s1
inchi	InChI=1S/C8H9ClNO.C7H8BO2.C7H5ClO2/c1-10-8(11)6-4-2-3-5-7(6)9;1-10-8(9)7-5-3-2-4-6-7;8-6-4-2-1-3-5(6)7(9)10/h2-5H,10H2,1H3;2-6H,1H3;1-4H,(H,9,10)
inchi	InChI=1S/C15H17BClNO3.C7H5ClO2/c1-18-15(19,13-10-6-7-11-14(13)17)21-16(20-2)12-8-4-3-5-9-12;8-6-4-2-1-3-5(6)7(9)10/h3-11H,18H2,1-2H3;1-4H,(H,9,10)/t15-;/m0./s1
inchikey	OVCKXWLHIYLKPJ-UHFFFAOYSA-N
inchikey	GRBXRGVFWKUKAC-RSAXXLAASA-N

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