DOI: 10.14469/hpc/15013 Metadata

Created: 2025-02-28 04:48

Last modified: 2025-02-28 05:00

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-2-2.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-2-2.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	144MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	11KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	243MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14981	Catalytic amidation : One boron, two amine

Subject Keywords

Keyword	Value
inchi	InChI=1S/C27H28BClN2O3.C7H6O2.H2O/c29-26-19-11-10-18-25(26)28(33,31-21-23-14-6-2-7-15-23)34-27(32,24-16-8-3-9-17-24)30-20-22-12-4-1-5-13-22;8-7(9)6-4-2-1-3-5-6;/h1-19,33H,20-21,30-31H2;1-5H,(H,8,9);1H2/t27-;;/m0../s1
inchi	InChI=1S/C27H29BClN2O3.C7H5O2.H2O/c29-26-19-11-10-18-25(26)28(33,31-21-23-14-6-2-7-15-23)34-27(32,24-16-8-3-9-17-24)30-20-22-12-4-1-5-13-22;8-7(9)6-4-2-1-3-5-6;/h1-19,33-34H,20-21,30-31H2;1-5H;1H2/t27-;;/m0../s1
inchi	InChI=1S/C27H28BClN2O3.C7H6O2.H2O/c29-26-19-11-10-18-25(26)28(33,31-21-23-14-6-2-7-15-23)34-27(32,24-16-8-3-9-17-24)30-20-22-12-4-1-5-13-22;8-7(9)6-4-2-1-3-5-6;/h1-19,33H,20-21,30-31H2;1-5H,(H,8,9);1H2/t27-;;/m0../s1
inchikey	YHYAZZSJXVNODT-LPCSYZHESA-N
inchikey	VXPBFORSJZJCRM-LPCSYZHESA-N
inchikey	YHYAZZSJXVNODT-LPCSYZHESA-N

Edit