DOI: 10.14469/hpc/3201 Metadata

Created: 2017-10-23 14:53

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	8KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	106KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	234MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	15KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/312	Amide

Subject Keywords

Keyword	Value
inchi	InChI=1S/C51H51B3N6O3/c1-4-7-34-56-44-29-17-16-28-43(44)55-49(56)37-22-10-13-25-40(37)52-61-53(41-26-14-11-23-38(41)50-57(35-8-5-2)45-30-18-20-32-47(45)59(50)53)63-54(62-52)42-27-15-12-24-39(42)51-58(36-9-6-3)46-31-19-21-33-48(46)60(51)54/h10-33H,4-9,34-36H2,1-3H3
inchi	InChI=1S/C51H53B3N6O3/c1-4-7-34-56-44-29-17-16-28-43(44)55-49(56)37-22-10-13-25-40(37)52-61-53(41-26-14-11-23-38(41)50-57(35-8-5-2)45-30-18-20-32-47(45)59(50)53)63-54(62-52)42-27-15-12-24-39(42)51-58(36-9-6-3)46-31-19-21-33-48(46)60(51)54/h10-33,50-51H,4-9,34-36H2,1-3H3
inchikey	GLOJYQZQHXGUGB-UHFFFAOYSA-N
inchikey	SUHDGQCRAJRMTF-UHFFFAOYSA-N

Edit