DOI: 10.14469/hpc/6450 Metadata

Created: 2019-12-08 17:12

Last modified: 2019-12-18 19:08

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	-2417.792601
inchi	InChI=1S/C24H27N2O10.2C4H8O.Na/c1-14(27)33-13-19-18(34-15(2)28)10-20(35-19)25-12-17(22(30)36-24(3,4)32)21(29)26(23(25)31)11-16-8-6-5-7-9-16;2*1-2-4-5-3-1;/h5-9,12,18-20H,10-11,13H2,1-4H3;2*1-4H2;/q-1;;;+1/t18-,19+,20+;;;/m0.../s1
inchi	InChI=1S/C24H27N2O10.2C4H8O.Na/c1-14(27)33-13-19-18(34-15(2)28)10-20(35-19)25-12-17(22(30)36-24(3,4)32)21(29)26(23(25)31)11-16-8-6-5-7-9-16;2*1-2-4-5-3-1;/h5-9,12,18-20H,10-11,13H2,1-4H3;2*1-4H2;/q-2;;;+2/t18-,19+,20+;;;/m0.../s1
inchi	InChI=1S/C24H27N2O10.2C4H8O.Na/c1-14(27)33-13-19-18(34-15(2)28)10-20(35-19)25-12-17(22(30)36-24(3,4)32)21(29)26(23(25)31)11-16-8-6-5-7-9-16;2*1-2-4-5-3-1;/h5-9,12,18-20H,10-11,13H2,1-4H3;2*1-4H2;/q-1;;;+1/t18-,19+,20+;;;/m0.../s1
inchikey	BCEJOZSLCKULEW-TZZCRAQJSA-N
inchikey	ZXDBNOJBUMYEQS-TZZCRAQJSA-N

Edit