DOI: 10.14469/hpc/11775 Metadata

Created: 2022-11-11 06:51

Last modified: 2022-11-15 16:05

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
ts-2-6-7-3-5.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
ts-2-6-7-3-5.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	16MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	9KB	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	-1672.033577
inchi	InChI=1S/C23H27BN2O3.C7H6O2/c1-26(2)22-16-14-21(15-17-22)24(28-3)29-23(27,20-12-8-5-9-13-20)25-18-19-10-6-4-7-11-19;8-7(9)6-4-2-1-3-5-6/h4-17H,18,25H2,1-3H3;1-5H,(H,8,9)/t23-;/m1./s1
inchi	InChI=1S/C14H14NO.C9H13BNO2.C7H6O2/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;1-11(2)9-6-4-8(5-7-9)10(12)13-3;8-7(9)6-4-2-1-3-5-6/h1-10H,11,15H2;4-7H,1-3H3;1-5H,(H,8,9)
inchi	InChI=1S/C23H27BN2O3.C7H6O2/c1-26(2)22-16-14-21(15-17-22)24(28-3)29-23(27,20-12-8-5-9-13-20)25-18-19-10-6-4-7-11-19;8-7(9)6-4-2-1-3-5-6/h4-17H,18,25H2,1-3H3;1-5H,(H,8,9)/t23-;/m1./s1
inchikey	NJBQOKKDSFOMNV-UHFFFAOYSA-N
inchikey	SRLCWYKAQLXTDG-GNAFDRTKSA-N

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