DOI: 10.14469/hpc/6303 Metadata

Created: 2019-11-17 07:10

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	653KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	32MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	12KB	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/C17H23NO9.C8H7NO.2C4H8O.Na/c1-8(19)22-7-10-11-12(25-16(2,3)24-11)13(23-10)18-6-9-14(20)26-17(4,5)27-15(9)21;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;/h6,10-13,20H,7H2,1-5H3;1-5H,6H2;2*1-4H2;/q;;;;+1/p-1/b18-6+;;;;/t10-,11-,12-,13-;;;;/m1..../s1
inchi	InChI=1S/C17H23NO9.C8H7NO.2C4H8O.Na/c1-8(19)22-7-10-11-12(25-16(2,3)24-11)13(23-10)18-6-9-14(20)26-17(4,5)27-15(9)21;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;/h6,10-13H,7H2,1-5H3,(H,18,20,21);1-5H,6H2;2*1-4H2;/q;;;;+1/p-1/t10-,11-,12-,13-;;;;/m1..../s1
inchi	InChI=1S/C17H23NO9.C8H7NO.2C4H8O.Na/c1-8(19)22-7-10-11-12(25-16(2,3)24-11)13(23-10)18-6-9-14(20)26-17(4,5)27-15(9)21;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;/h6,10-13,20H,7H2,1-5H3;1-5H,6H2;2*1-4H2;/q;;;;+1/p-1/b18-6+;;;;/t10-,11-,12-,13-;;;;/m1..../s1
inchikey	JZZNNBYHIFXWOE-VXVNDNRJSA-M
inchikey	HZXVUCZQGNLKTD-SBIKDQPVSA-M
inchikey	JZZNNBYHIFXWOE-VXVNDNRJSA-M

Edit