DOI: 10.14469/hpc/3150 Metadata

Created: 2017-10-07 08:00

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	11MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	61MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	6KB	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/C18H12B3Cl3O3.3H2O/c22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15;;;/h1-12H;3*1H2
inchi	InChI=1S/C18H18B3Cl3O6/c22-16-7-1-13(2-8-16)19-28(31-25)20(14-3-9-17(23)10-4-14)30(33-27)21(29(19)32-26)15-5-11-18(24)12-6-15/h1-12,25-27H
inchi	InChI=1S/C18H12B3Cl3O3.3H2O/c22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15;;;/h1-12H;3*1H2
inchikey	FSEIPEORNRHOSS-UHFFFAOYSA-N
inchikey	JDHWGQJIJNVSOD-UHFFFAOYSA-N
inchikey	FSEIPEORNRHOSS-UHFFFAOYSA-N

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