DOI: 10.14469/hpc/5959 Metadata

Created: 2019-07-24 21:40

Last modified: 2019-07-26 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	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	11MB	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
Gibbs_Energy	-1700.588342
inchi	InChI=1S/C10H11ClN3O.Cl.2H2O/c1-7(15)10(14-12)6-13-9-4-2-8(11)3-5-9;;;/h2-5,10,13H,6H2,1H3;;2*1H2/t10-;;;/m1.../s1
inchi	InChI=1S/C10H15Cl2N3O3/c1-7(16)10-6-15(14-13-10,20-18-21-17-19-12)9-4-2-8(11)3-5-9/h2-5,10,17-18H,6H2,1H3/t10-/m1/s1
inchi	InChI=1S/C10H11ClN3O.Cl.2H2O/c1-7(15)10(14-12)6-13-9-4-2-8(11)3-5-9;;;/h2-5,10,13H,6H2,1H3;;2*1H2/t10-;;;/m1.../s1
inchikey	IPHAIPUDLJYRDJ-SNVBAGLBSA-N
inchikey	OBRYQJZLACVJPY-FYBBWCNBSA-N

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