DOI: 10.14469/hpc/11703 Metadata

Created: 2022-11-04 15:46

Last modified: 2022-11-07 15:29

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	-1538.223780
inchi	InChI=1S/C21H22BNO3.C7H6O2/c1-25-22(20-15-9-4-10-16-20)26-21(24,19-13-7-3-8-14-19)23-17-18-11-5-2-6-12-18;8-7(9)6-4-2-1-3-5-6/h2-16H,17,23H2,1H3;1-5H,(H,8,9)/t21-;/m1./s1
inchi	InChI=1S/C28H28BNO5/c1-32-29(26-20-12-5-13-21-26)35-28(31,25-18-10-4-11-19-25)30(22-23-14-6-2-7-15-23)36-33-27(34-37-35)24-16-8-3-9-17-24/h2-21,30H,22H2,1H3/t28-/m1/s1
inchi	InChI=1S/C21H22BNO3.C7H6O2/c1-25-22(20-15-9-4-10-16-20)26-21(24,19-13-7-3-8-14-19)23-17-18-11-5-2-6-12-18;8-7(9)6-4-2-1-3-5-6/h2-16H,17,23H2,1H3;1-5H,(H,8,9)/t21-;/m1./s1
inchikey	RUMVQFDHLUWHHV-MUUNZHRXSA-N
inchikey	HZXCFYMRYNFSSN-ZMBIFBSDSA-N

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