DOI: 10.14469/hpc/15099 Metadata

Created: 2025-04-12 07:08

Last modified: 2025-04-15 12:51

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
3A2B-iso-2.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
3A2B-iso-2.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	264MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	14KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	444MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14983	Catalytic amidation: two boron + three amine

Subject Keywords

Keyword	Value
Gibbs_Energy	-3405.855100
inchi	InChI=1S/C26H28B2Cl2N2O3.C14H14NO.C7H5O2/c29-25-17-9-7-15-23(25)27(33,31-19-21-11-3-1-4-12-21)35-28(34,24-16-8-10-18-26(24)30)32-20-22-13-5-2-6-14-22;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6/h1-18,33-34H,19-20,31-32H2;1-10H,11,15H2;1-5H
inchi	InChI=1S/C19H19B2Cl2NO3.C14H14NO.C7H9N.C7H5O2/c22-18-12-6-4-10-16(18)20(25)27-21(26,17-11-5-7-13-19(17)23)24-14-15-8-2-1-3-9-15;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-13,25-26H,14,24H2;1-10H,11,15H2;1-5H,6,8H2;1-5H
inchi	InChI=1S/C26H28B2Cl2N2O3.C14H14NO.C7H5O2/c29-25-17-9-7-15-23(25)27(33,31-19-21-11-3-1-4-12-21)35-28(34,24-16-8-10-18-26(24)30)32-20-22-13-5-2-6-14-22;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6/h1-18,33-34H,19-20,31-32H2;1-10H,11,15H2;1-5H
inchikey	YWPZODCVKNDLMT-UHFFFAOYSA-N
inchikey	PZOINFWOQWEMSE-UHFFFAOYSA-N

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