DOI: 10.14469/hpc/3678 Metadata

Created: 2018-02-22 08:03

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	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	35MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	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/C14H27BN2O4/c1-14(2,3)21-13(18)17-6-4-5-12(17)11-15-16(7-9-19-15)8-10-20-15/h12,16H,4-11H2,1-3H3/t12-/m0/s1
inchi	InChI=1S/C14H27BN2O4/c1-14(2,3)21-13(18)17-8-4-5-12(17)11-15-19-9-6-16-7-10-20-15/h12,16H,4-11H2,1-3H3/t12-/m0/s1
inchi	InChI=1S/C14H27BN2O4/c1-14(2,3)21-13(18)17-6-4-5-12(17)11-15-16(7-9-19-15)8-10-20-15/h12,16H,4-11H2,1-3H3/t12-/m0/s1
inchikey	ZPCAUKGTMNOCBG-LBPRGKRZSA-N
inchikey	JQEAFMANRCAZQA-LBPRGKRZSA-N
inchikey	ZPCAUKGTMNOCBG-LBPRGKRZSA-N

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