DOI: 10.14469/hpc/15100 Metadata

Created: 2025-04-13 06:44

Last modified: 2025-05-14 14:21

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
rotamer15-6-11-2-2-23-2-2.gjf	7KB	chemical/x-gaussian-input	Gaussian input file
rotamer15-6-11-2-2-23-2-2.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	321MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	16KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	536MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14987	Catalytic amidation: Three boron + three amine, acyclic catalyst

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/12472	o-Cl-Ph version, DDG = 7.25 lower

Subject Keywords

Keyword	Value
Gibbs_Energy	-2818.486684
inchi	InChI=1S/C32H35B3N2O4.C14H14NO.C7H5O2/c38-33(30-20-10-3-11-21-30)40-35(32-24-14-5-15-25-32,37-27-29-18-8-2-9-19-29)41-34(39,31-22-12-4-13-23-31)36-26-28-16-6-1-7-17-28;16-14(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/h1-25,38-39H,26-27,36-37H2;1-10H,11,15H2;1-5H
inchi	InChI=1S/C25H26B3NO4.C14H14NO.C7H9N.C7H5O2/c30-26(23-15-7-2-8-16-23)32-27(24-17-9-3-10-18-24)33-28(31,25-19-11-4-12-20-25)29-21-22-13-5-1-6-14-22;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-20,30-31H,21,29H2;1-10H,11,15H2;1-5H,6,8H2;1-5H
inchi	InChI=1S/C32H35B3N2O4.C14H14NO.C7H5O2/c38-33(30-20-10-3-11-21-30)40-35(32-24-14-5-15-25-32,37-27-29-18-8-2-9-19-29)41-34(39,31-22-12-4-13-23-31)36-26-28-16-6-1-7-17-28;16-14(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/h1-25,38-39H,26-27,36-37H2;1-10H,11,15H2;1-5H
inchikey	FHQSJLQIHNYTBG-UHFFFAOYSA-N
inchikey	OKKHPJJMJFTIJU-UHFFFAOYSA-N

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