DOI: 10.14469/hpc/11873 Metadata

Created: 2022-11-14 20:01

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
checkpoint-5.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-5.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-5.fchk	21MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	10KB	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
inchi	InChI=1S/C27H25B2Cl2NO4.C7H6O2/c1-33-29(24-17-9-11-19-26(24)31)35-27(22-14-6-3-7-15-22,32-20-21-12-4-2-5-13-21)34-28(36-29)23-16-8-10-18-25(23)30;8-7(9)6-4-2-1-3-5-6/h2-19H,20,32H2,1H3;1-5H,(H,8,9)/t27-;/m1./s1
inchi	InChI=1S/C14H14NO.C13H11B2Cl2O3.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h1-10H,11,15H2;2-9H,1H3;1-5H,(H,8,9)
inchi	InChI=1S/C27H25B2Cl2NO4.C7H6O2/c1-33-29(24-17-9-11-19-26(24)31)35-27(22-14-6-3-7-15-22,32-20-21-12-4-2-5-13-21)34-28(36-29)23-16-8-10-18-25(23)30;8-7(9)6-4-2-1-3-5-6/h2-19H,20,32H2,1H3;1-5H,(H,8,9)/t27-;/m1./s1
inchikey	KXINRSOLKDCGOU-HZPIKELBSA-N
inchikey	AUNKFGWODVWMTG-UHFFFAOYSA-N
inchikey	KXINRSOLKDCGOU-HZPIKELBSA-N

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