DOI: 10.14469/hpc/11879 Metadata

Created: 2022-11-14 20:07

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
TS5NMe2.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
TS5NMe2.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	27MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	12KB	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	-2137.392910
inchi	InChI=1S/C17H23B2N2O3.C14H14NO.C7H6O2/c1-20(2)16-10-6-14(7-11-16)18(22)24-19(23-5)15-8-12-17(13-9-15)21(3)4;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/h6-13H,1-5H3;1-10H,11,15H2;1-5H,(H,8,9)
inchi	InChI=1S/C31H37B2N3O4.C7H6O2/c1-35(2)29-20-16-27(17-21-29)32(38-5)40-33(28-18-22-30(23-19-28)36(3)4)39-31(37,26-14-10-7-11-15-26)34-24-25-12-8-6-9-13-25;8-7(9)6-4-2-1-3-5-6/h6-23H,24,34H2,1-5H3;1-5H,(H,8,9)/t31-;/m0./s1
inchikey	SPJRBHNQDQXPGO-YNMZEGNTSA-N
inchikey	KTBNPVGLBCJABD-UHFFFAOYSA-N

Edit