DOI: 10.14469/hpc/6005 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	-2665.136964
inchi	InChI=1S/C10H10ClN3O.2C5H14NO.2Cl/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9;2*1-6(2,3)4-5-7;;/h2-5,10H,6H2,1H3;2*7H,4-5H2,1-3H3;;/t10-;;;;/m1..../s1
inchikey	LNCZXNAWLJHYMR-USOZLSCGSA-N

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