DOI: 10.14469/hpc/11912 Metadata

Created: 2022-11-25 07:26

Last modified: 2022-11-29 15:05

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-5-4-10-6-7-4-2.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-5-4-10-6-7-4-2.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	30MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	12KB	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	-3115.336174
inchi	InChI=1S/C20H21B2Cl2NO3.C14H14NO.C7H5O2/c1-27-21(17-11-5-7-13-19(17)23)28-22(26,18-12-6-8-14-20(18)24)25-15-16-9-3-2-4-10-16;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/h2-14,26H,15,25H2,1H3;1-10H,11,15H2;1-5H
inchi	InChI=1S/C14H14NO.C13H12B2Cl2O3.C7H9N.C7H5O2/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;1-19-15(11-7-3-5-9-13(11)17)20-14(18)10-6-2-4-8-12(10)16;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-10H,11,15H2;2-9,18H,1H3;1-5H,6,8H2;1-5H
inchi	InChI=1S/C20H21B2Cl2NO3.C14H14NO.C7H5O2/c1-27-21(17-11-5-7-13-19(17)23)28-22(26,18-12-6-8-14-20(18)24)25-15-16-9-3-2-4-10-16;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/h2-14,26H,15,25H2,1H3;1-10H,11,15H2;1-5H
inchikey	VNRBHLNDWYRNOH-UHFFFAOYSA-N
inchikey	IJJKMQVYJSOANO-UHFFFAOYSA-N

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