DOI: 10.14469/hpc/4626 Metadata

Created: 2018-08-17 16:30

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	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	13MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	application/xml	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
Gibbs_Energy	-1584.123635
inchi	InChI=1S/C7H5ClN2O4.C4H9N.C4H6O/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-2-4-5-3-1;1-2-3-4-5/h1-3H,4H2;5H,1-4H2;2-4H,1H3/b;;3-2+
inchi	InChI=1S/C15H20ClN3O5/c1-2-3-10-24(26-17-8-4-5-9-17)25-15(16)13-7-6-12(18(20)21)11-14(13)19(22)23/h2-3,6-7,10-11,15H,4-5,8-9H2,1H3/t15-/m1/s1
inchi	InChI=1S/C7H5ClN2O4.C4H9N.C4H6O/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-2-4-5-3-1;1-2-3-4-5/h1-3H,4H2;5H,1-4H2;2-4H,1H3/b;;3-2+
inchikey	JXOITOTUBFMJCU-OAHLLOKOSA-N
inchikey	FEIXTCBWXNPTOS-CITOEQSFSA-N

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