DOI: 10.14469/hpc/6299 Metadata

Created: 2019-11-17 07:08

Last modified: 2019-11-17 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	648KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	32MB	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/6305	NBO Analyses

Subject Keywords

Keyword	Value
inchi	InChI=1S/C16H19F2NO9.C8H7NO.2C4H8O.Na/c1-7(20)24-6-10-11(25-8(2)21)16(17,18)14(26-10)19-5-9-12(22)27-15(3,4)28-13(9)23;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;/h5,10-11,14,22H,6H2,1-4H3;1-5H,6H2;2*1-4H2;/q;;;;+1/p-1/b19-5+;;;;/t10-,11-,14-;;;;/m1..../s1
inchi	InChI=1S/C16H20F2NO9.C8H7NO.2C4H8O.Na/c1-7(20)24-6-10-11(25-8(2)21)16(17,18)14(26-10)19-5-9-12(22)27-15(3,4)28-13(9)23;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;/h10-11,14,22H,5-6H2,1-4H3;1-5H,6H2;2*1-4H2;/q-1;;;;+2/p-1/t10-,11-,14-;;;;/m1..../s1
inchi	InChI=1S/C16H19F2NO9.C8H7NO.2C4H8O.Na/c1-7(20)24-6-10-11(25-8(2)21)16(17,18)14(26-10)19-5-9-12(22)27-15(3,4)28-13(9)23;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;/h5,10-11,14,22H,6H2,1-4H3;1-5H,6H2;2*1-4H2;/q;;;;+1/p-1/b19-5+;;;;/t10-,11-,14-;;;;/m1..../s1
inchikey	VRVBQEUITGEOIF-LLGWTIEQSA-M
inchikey	XARKGCNWNQNTIK-MGPOPLEESA-M
inchikey	VRVBQEUITGEOIF-LLGWTIEQSA-M

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