DOI: 10.14469/hpc/14976 Metadata

Created: 2025-02-13 12:10

Last modified: 2025-05-14 14:22

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-6-2-2.gjf	7KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-6-2-2.log	102KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	337MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	16KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	503MB	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

Subject Keywords

Keyword	Value
inchi	InChI=1S/C32H32B3Cl3N2O4.C14H14NO.C7H5O2/c36-30-20-10-7-17-27(30)33(41)43-35(29-19-9-12-22-32(29)38,40-24-26-15-5-2-6-16-26)44-34(42,28-18-8-11-21-31(28)37)39-23-25-13-3-1-4-14-25;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/h1-22,41-42H,23-24,39-40H2;1-10H,11,15H2;1-5H
inchikey	CHHFIDNCYYAVNG-UHFFFAOYSA-N

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