DOI: 10.14469/hpc/11869 Metadata

Created: 2022-11-14 19:58

Last modified: 2022-11-15 16:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
TS5 4-4-7.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
TS5 4-4-7.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	13MB	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	-1637.030804
inchi	InChI=1S/C17H23B2NO6.C7H6O2/c1-22-18(23-2)26-19(24-3)25-17(21,16-12-8-5-9-13-16)20-14-15-10-6-4-7-11-15;8-7(9)6-4-2-1-3-5-6/h4-13H,14,20H2,1-3H3;1-5H,(H,8,9)/t17-;/m0./s1
inchi	InChI=1S/C14H14NO.C7H6O2.C3H9B2O5/c16-14(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;1-7-4(6)10-5(8-2)9-3/h1-10H,11,15H2;1-5H,(H,8,9);1-3H3
inchi	InChI=1S/C17H23B2NO6.C7H6O2/c1-22-18(23-2)26-19(24-3)25-17(21,16-12-8-5-9-13-16)20-14-15-10-6-4-7-11-15;8-7(9)6-4-2-1-3-5-6/h4-13H,14,20H2,1-3H3;1-5H,(H,8,9)/t17-;/m0./s1
inchikey	YMTJIUIWVZXXMJ-UHFFFAOYSA-N
inchikey	FFWHAHPYFDTPDU-LMOVPXPDSA-N

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