DOI: 10.14469/hpc/3671 Metadata

Created: 2018-02-21 16:07

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	5MB	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/C8H8BF12O4.C8H12N/c10-5(11,12)1-22-9(23-2-6(13,14)15,24-3-7(16,17)18)25-4-8(19,20)21;1-7(9)8-5-3-2-4-6-8/h1-4H2;2-7H,1,9H3/t;7-/m.1/s1
inchi	InChI=1S/C16H20BF12NO4/c18-13(19,20)7-31-17(32-8-14(21,22)23,33-9-15(24,25)26)34-10-16(27,28)29-35-6-12(30)11-4-2-1-3-5-11/h1-5,12H,6-10H2,30H3/t12-/m1/s1
inchi	InChI=1S/C8H8BF12O4.C8H12N/c10-5(11,12)1-22-9(23-2-6(13,14)15,24-3-7(16,17)18)25-4-8(19,20)21;1-7(9)8-5-3-2-4-6-8/h1-4H2;2-7H,1,9H3/t;7-/m.1/s1
inchikey	GZFZEAOOLITTIN-HMZWWLAASA-N
inchikey	AGRPCNJDLPFCBK-GFCCVEGCSA-N
inchikey	GZFZEAOOLITTIN-HMZWWLAASA-N

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