DOI: 10.14469/hpc/2427 Metadata

Created: 2017-04-06 06:47

Last modified: 2019-02-05 16:48

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	840KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	0	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	0	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C7H11Cl.7H2O/c8-7-4-5-1-2-6(7)3-5;;;;;;;/h5-7H,1-4H2;7*1H2/t5-,6+,7+;;;;;;;/m0......./s1
inchikey	OAWLYBFVMUXHBB-SQNHUJMKSA-N

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