DOI: 10.14469/hpc/11770 Metadata

Created: 2022-11-10 12:30

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.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
ts-2-6-7.log	1MB	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	-1630.411959
inchi	InChI=1S/C22H21BN2O3.C7H6O2/c1-27-23(21-14-12-18(16-24)13-15-21)28-22(26,20-10-6-3-7-11-20)25-17-19-8-4-2-5-9-19;8-7(9)6-4-2-1-3-5-6/h2-15H,17,25H2,1H3;1-5H,(H,8,9)/t22-;/m1./s1
inchi	InChI=1S/C14H14NO.C8H7BNO2.C7H6O2/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;1-12-9(11)8-4-2-7(6-10)3-5-8;8-7(9)6-4-2-1-3-5-6/h1-10H,11,15H2;2-5H,1H3;1-5H,(H,8,9)
inchi	InChI=1S/C22H21BN2O3.C7H6O2/c1-27-23(21-14-12-18(16-24)13-15-21)28-22(26,20-10-6-3-7-11-20)25-17-19-8-4-2-5-9-19;8-7(9)6-4-2-1-3-5-6/h2-15H,17,25H2,1H3;1-5H,(H,8,9)/t22-;/m1./s1
inchikey	VELSHTFWHBUCKK-UHFFFAOYSA-N
inchikey	CZQXPUXCRYHZDW-VZYDHVRKSA-N

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