DOI: 10.14469/hpc/1725 Metadata

Created: 2016-10-02 12:06

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	25MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	0	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/1743	σ or π nucleophilic reactivity of imines

Subject Keywords

Keyword	Value
inchi	InChI=1S/C13H20N2.C2H4O3.H2O/c1-13(2,3)14-10-11-6-8-12(9-7-11)15(4)5;1-2(3)5-4;/h6-10H,1-5H3;4H,1H3;1H2/b14-10+;;
inchi	InChI=1S/C13H20N2.C2H3O2.H2O.HO/c1-13(2,3)14-10-11-6-8-12(9-7-11)15(4)5;1-2(3)4;;/h6-10H,1-5H3;1H3;1H2;1H/b14-10+;;;
inchikey	Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
inchikey	GZGXIKZSIQXTHP-YZEJZXAXSA-N
inchikey	RMNVVTIRZRNVMV-DYVFDRNCSA-N
inchikey	Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>

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