DOI: 10.14469/hpc/6004 Metadata

Created: 2019-08-08 06:18

Last modified: 2019-08-08 07:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	771KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	39MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	8KB	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
Gibbs_Energy	-2665.094347
inchi	InChI=1S/C10H9ClN3O.C5H14NO.C5H13N.2Cl.H2O/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9;1-6(2,3)4-5-7;1-5-6(2,3)4;;;/h2-5H,6H2,1H3;7H,4-5H2,1-3H3;1,5H2,2-4H3;;;1H2
inchikey	BECSCSHMTHIOIJ-UHFFFAOYSA-N

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