DOI: 10.14469/hpc/6523 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	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	34MB	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	-2516.953562
inchi	InChI=1S/C24H26FN2O10.2C4H8O.Na/c1-13(28)34-12-17-19(35-14(2)29)18(25)21(36-17)27-11-16(22(31)37-24(3,4)33)20(30)26(23(27)32)10-15-8-6-5-7-9-15;2*1-2-4-5-3-1;/h5-9,11,17-19,21H,10,12H2,1-4H3;2*1-4H2;/q-1;;;+1/t17-,18-,19-,21-;;;/m1.../s1
inchi	InChI=1S/C24H26FN2O10.2C4H8O.Na/c1-13(28)34-12-17-19(35-14(2)29)18(25)21(36-17)27-11-16(22(31)37-24(3,4)33)20(30)26(23(27)32)10-15-8-6-5-7-9-15;2*1-2-4-5-3-1;/h5-9,11,17-19,21H,10,12H2,1-4H3;2*1-4H2;/q-2;;;+2/t17-,18-,19-,21-;;;/m1.../s1
inchi	InChI=1S/C24H26FN2O10.2C4H8O.Na/c1-13(28)34-12-17-19(35-14(2)29)18(25)21(36-17)27-11-16(22(31)37-24(3,4)33)20(30)26(23(27)32)10-15-8-6-5-7-9-15;2*1-2-4-5-3-1;/h5-9,11,17-19,21H,10,12H2,1-4H3;2*1-4H2;/q-1;;;+1/t17-,18-,19-,21-;;;/m1.../s1
inchikey	YWPOBDOYVWHTMU-OHBRODKUSA-N
inchikey	UHFIUEGWMSTLLO-OHBRODKUSA-N

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