DOI: 10.14469/hpc/6525 Metadata

Created: 2019-12-22 07:33

Last modified: 2019-12-22 08:00

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	-2516.986651
inchi	InChI=1S/C16H21FNO9.C8H7NO.2C4H8O.Na/c1-7(19)23-6-10-12(24-8(2)20)11(17)13(25-10)18-5-9-14(21)26-16(3,4)27-15(9)22;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;/h10-13,21H,5-6H2,1-4H3;1-5H,6H2;2*1-4H2;/q-1;;;;+2/p-1/t10-,11+,12-,13-;;;;/m1..../s1
inchi	InChI=1S/C16H20FNO9.C8H7NO.2C4H8O.Na/c1-7(19)23-6-10-12(24-8(2)20)11(17)13(25-10)18-5-9-14(21)26-16(3,4)27-15(9)22;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;/h5,10-13,21H,6H2,1-4H3;1-5H,6H2;2*1-4H2;/q;;;;+1/p-1/b18-5+;;;;/t10-,11+,12-,13-;;;;/m1..../s1
inchikey	QSRLSUMCDGUXFN-KSRHPDIHSA-M
inchikey	WDAJYODOZDOTIT-OPSVKRITSA-M

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