DOI: 10.14469/hpc/6509 Metadata

Created: 2019-12-18 19:05

Last modified: 2019-12-18 20:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	33MB	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/6432	Calculations for Fluoro analogues

Subject Keywords

Keyword	Value
Gibbs_Energy	-2417.823672
inchi	InChI=1S/C16H22NO9.C8H7NO.2C4H8O.Na/c1-8(18)22-7-12-11(23-9(2)19)5-13(24-12)17-6-10-14(20)25-16(3,4)26-15(10)21;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;/h11-13,20H,5-7H2,1-4H3;1-5H,6H2;2*1-4H2;/q-1;;;;+2/p-1/t11-,12+,13+;;;;/m0..../s1
inchi	InChI=1S/C16H21NO9.C8H7NO.2C4H8O.Na/c1-8(18)22-7-12-11(23-9(2)19)5-13(24-12)17-6-10-14(20)25-16(3,4)26-15(10)21;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;/h6,11-13,20H,5,7H2,1-4H3;1-5H,6H2;2*1-4H2;/q;;;;+1/p-1/b17-6+;;;;/t11-,12+,13+;;;;/m0..../s1
inchikey	RUCYHQOJDZKJSG-NDASMTADSA-M
inchikey	LJDHIAMIAUZUGB-HYPIDMJHSA-M

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