DOI: 10.14469/hpc/11750 Metadata

Created: 2022-11-08 07:28

Last modified: 2022-11-09 11:11

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-2-6-3-4.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
ts-2-6-3-4.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	18MB	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
Gibbs_Energy	-1733.361130
inchi	InChI=1S/C26H30BNO3.C7H6O2/c1-19(2)22-16-11-17-23-24(22)27(30-25(23,3)4)31-26(29,21-14-9-6-10-15-21)28-18-20-12-7-5-8-13-20;8-7(9)6-4-2-1-3-5-6/h5-17,19H,18,28H2,1-4H3;1-5H,(H,8,9)/t26-;/m1./s1
inchi	InChI=1S/C14H14NO.C12H16BO2.C7H6O2/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;1-8(2)9-6-5-7-10-11(9)13(14)15-12(10,3)4;8-7(9)6-4-2-1-3-5-6/h1-10H,11,15H2;5-8H,1-4H3;1-5H,(H,8,9)
inchi	InChI=1S/C26H30BNO3.C7H6O2/c1-19(2)22-16-11-17-23-24(22)27(30-25(23,3)4)31-26(29,21-14-9-6-10-15-21)28-18-20-12-7-5-8-13-20;8-7(9)6-4-2-1-3-5-6/h5-17,19H,18,28H2,1-4H3;1-5H,(H,8,9)/t26-;/m1./s1
inchikey	FGKQBMNNDLRTCK-UHFFFAOYSA-N
inchikey	MBXCTRUOSCUTNX-UFTMZEDQSA-N

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