DOI: 10.14469/hpc/2246 Metadata

Created: 2017-03-15 06:56

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	222KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	12MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	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/C7H11.4H2O/c1-2-7-4-3-6(1)5-7;;;;/h1,6-7H,2-5H2;4*1H2/t6-,7+;;;;/m1..../s1
inchi	InChI=1S/C7H11.4H2O/c1-2-7-5-3-4-6-7;;;;/h3-4,7H,1-2,5-6H2;4*1H2
inchi	InChI=1S/C7H11.4H2O/c1-2-7-4-3-6(1)5-7;;;;/h1,6-7H,2-5H2;4*1H2/t6-,7+;;;;/m1..../s1
inchikey	LXMMWGOTRHFRAI-FLUDSDCVSA-N
inchikey	JNBHQHVBZJMZCT-UHFFFAOYSA-N
inchikey	LXMMWGOTRHFRAI-FLUDSDCVSA-N

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