DOI: 10.14469/hpc/11776 Metadata

Created: 2022-11-11 07:27

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
checkpoint-23-10-3-2-2-5-5-2-2-4-4.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-23-10-3-2-2-5-5-2-2-4-4.log	9MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	29MB	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	-3442.587169
inchi	InChI=1S/C22H14BF18NO4.C7H6O2/c24-17(25,26)15(18(27,28)29,19(30,31)32)45-23(46-16(20(33,34)35,21(36,37)38)22(39,40)41)44-14(43,13-9-5-2-6-10-13)42-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6/h1-10H,11,42H2;1-5H,(H,8,9)/t14-;/m0./s1
inchi	InChI=1S/C29H20BF18NO6/c31-24(32,33)22(25(34,35)36,26(37,38)39)53-30(54-23(27(40,41)42,28(43,44)45)29(46,47)48)55-21(50,19-14-8-3-9-15-19)49(16-17-10-4-1-5-11-17)56-51-20(52-57-55)18-12-6-2-7-13-18/h1-15,49H,16H2/t21-/m0/s1
inchi	InChI=1S/C22H14BF18NO4.C7H6O2/c24-17(25,26)15(18(27,28)29,19(30,31)32)45-23(46-16(20(33,34)35,21(36,37)38)22(39,40)41)44-14(43,13-9-5-2-6-10-13)42-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6/h1-10H,11,42H2;1-5H,(H,8,9)/t14-;/m0./s1
inchikey	KBWCFSNACQAYMY-NRFANRHFSA-N
inchikey	ZIGYYHLPCVNSNG-UQKRIMTDSA-N

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