DOI: 10.14469/hpc/6300 Metadata

Created: 2019-11-17 07:09

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	622KB	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/C25H29N2O10.2C4H8O.Na/c1-14(28)33-13-17-18-19(36-25(4,5)35-18)21(34-17)27-12-16(22(30)37-24(2,3)32)20(29)26(23(27)31)11-15-9-7-6-8-10-15;2*1-2-4-5-3-1;/h6-10,12,17-19,21H,11,13H2,1-5H3;2*1-4H2;/q-1;;;+1/t17-,18-,19-,21-;;;/m1.../s1
inchi	InChI=1S/C25H29N2O10.2C4H8O.Na/c1-14(28)33-13-17-18-19(36-25(4,5)35-18)21(34-17)27-12-16(22(30)37-24(2,3)32)20(29)26(23(27)31)11-15-9-7-6-8-10-15;2*1-2-4-5-3-1;/h6-10,12,17-19,21H,11,13H2,1-5H3;2*1-4H2;/q-2;;;+2/t17-,18-,19-,21-;;;/m1.../s1
inchi	InChI=1S/C25H29N2O10.2C4H8O.Na/c1-14(28)33-13-17-18-19(36-25(4,5)35-18)21(34-17)27-12-16(22(30)37-24(2,3)32)20(29)26(23(27)31)11-15-9-7-6-8-10-15;2*1-2-4-5-3-1;/h6-10,12,17-19,21H,11,13H2,1-5H3;2*1-4H2;/q-1;;;+1/t17-,18-,19-,21-;;;/m1.../s1
inchikey	CZXXJHKNCYXUIV-OHBRODKUSA-N
inchikey	ZUNQHAUNFIUJNB-OHBRODKUSA-N
inchikey	CZXXJHKNCYXUIV-OHBRODKUSA-N

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