DOI: 10.14469/hpc/11868 Metadata

Created: 2022-11-14 19:57

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-5-4.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-5-4.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-5.fchk	22MB	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	-2788.768493
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/C34H31B2Cl2NO6/c1-40-36(30-22-12-14-24-32(30)38)43-34(28-19-9-4-10-20-28)39(25-26-15-5-2-6-16-26)46-41-33(27-17-7-3-8-18-27)42-47-45(34)35(44-36)29-21-11-13-23-31(29)37/h2-24,39H,25H2,1H3/t34-/m0/s1
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	DDUYQJQBQFHLOC-UMSFTDKQSA-N
inchikey	KXINRSOLKDCGOU-HZPIKELBSA-N

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