DOI: 10.14469/hpc/5964 Metadata

Created: 2019-07-26 06:48

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	249KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	11MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	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	-1312.155666
inchi	InChI=1S/C10H10ClN3O.CH4N2O/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9;2-1(3)4/h2-5,10H,6H2,1H3;(H4,2,3,4)/t10-;/m1./s1
inchikey	LRWGMDIMLVFHOA-HNCPQSOCSA-N

Edit