DOI: 10.14469/hpc/5947 Metadata

Created: 2019-07-23 09:04

Last modified: 2019-07-26 06:57

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	6MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/5904	DFT calculations for model systems using HCl + 2H2O, Choline, Urea or guanidine as 1,4-proton transfer catalyst.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C5H9N3O.CH4N2O/c1-4(9)5-3-8(2)7-6-5;2-1(3)4/h5H,3H2,1-2H3;(H4,2,3,4)/t5-;/m1./s1
inchi	InChI=1S/C5H8N3O.CH5N2O/c1-4(9)5-3-8(2)7-6-5;2-1(3)4/h3H2,1-2H3;2H3,(H2,3,4)
inchi	InChI=1S/C5H9N3O.CH4N2O/c1-4(9)5-3-8(2)7-6-5;2-1(3)4/h5H,3H2,1-2H3;(H4,2,3,4)/t5-;/m1./s1
inchikey	NKMKTRWXICLCQH-NUBCRITNSA-N
inchikey	BCZLONYOVKAJNW-UHFFFAOYSA-N
inchikey	NKMKTRWXICLCQH-NUBCRITNSA-N

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