DOI: 10.14469/hpc/11705 Metadata

Created: 2022-11-04 20:14

Last modified: 2022-11-07 16:35

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
ts.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
ts.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	14MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	8KB	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	-1997.712553
inchi	InChI=1S/C21H21BClNO3.C7H6O2/c1-26-22(19-14-8-9-15-20(19)23)27-21(25,18-12-6-3-7-13-18)24-16-17-10-4-2-5-11-17;8-7(9)6-4-2-1-3-5-6/h2-15H,16,24H2,1H3;1-5H,(H,8,9)/t21-;/m1./s1
inchi	InChI=1S/C28H27BClNO5/c1-33-29(25-19-11-12-20-26(25)30)36-28(32,24-17-9-4-10-18-24)31(21-22-13-5-2-6-14-22)37-34-27(35-38-36)23-15-7-3-8-16-23/h2-20,31H,21H2,1H3/t28-/m1/s1
inchi	InChI=1S/C21H21BClNO3.C7H6O2/c1-26-22(19-14-8-9-15-20(19)23)27-21(25,18-12-6-3-7-13-18)24-16-17-10-4-2-5-11-17;8-7(9)6-4-2-1-3-5-6/h2-15H,16,24H2,1H3;1-5H,(H,8,9)/t21-;/m1./s1
inchikey	FTYHARNXVBWKDZ-MUUNZHRXSA-N
inchikey	HNCCPSHNPJDFRC-ZMBIFBSDSA-N

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