DOI: 10.14469/hpc/7923 Metadata

Created: 2021-02-25 08:01

Last modified: 2021-05-13 17:49

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	20MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	11KB	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	-1555.664028
inchi	InChI=1S/C13H17O.C11H16O.2C4H8O.Li/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h1,9-12H,3-8H2;7-10H,1-6H2;2*1-4H2;/q-1;;;;+1/t9-,10+,11-,12-,13-;8-,9+,10-,11-;;;/m1..../s1
inchi	InChI=1S/C13H17O.C11H16O.2C4H8O.Li/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h1,9-12H,3-8H2;7-10H,1-6H2;2*1-4H2;/q2*-1;;;+2/t9-,10+,11-,12-,13-;8-,9+,10-,11-;;;/m1..../s1
inchi	InChI=1S/C13H17O.C11H16O.2C4H8O.Li/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h1,9-12H,3-8H2;7-10H,1-6H2;2*1-4H2;/q-1;;;;+1/t9-,10+,11-,12-,13-;8-,9+,10-,11-;;;/m1..../s1
inchikey	AREQEYCXDAXNSB-JKELIHHTSA-N
inchikey	VJAVYOIGKOSICG-JKELIHHTSA-N

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