DOI: 10.14469/hpc/7974 Metadata

Created: 2021-03-03 07:44

Last modified: 2021-05-13 17:49

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	31MB	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/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-2605.288901
inchi	InChI=1S/C17H15F9O.C11H17O.2C4H8O.Li/c18-15(19,20)14(16(21,22)23,17(24,25)26)2-1-12(27)13-6-9-3-10(7-13)5-11(4-9)8-13;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h9-11H,3-8H2;8-10H,1-7H2;2*1-4H2;/q;-1;;;+1/t9-,10+,11-,13-;8-,9+,10-,11-;;;
inchi	InChI=1S/C28H32F9O2.2C4H8O.Li/c29-26(30,31)24(27(32,33)34,28(35,36)37)1-2-25(39,23-12-18-6-19(13-23)8-20(7-18)14-23)40-21(38)22-9-15-3-16(10-22)5-17(4-15)11-22;2*1-2-4-5-3-1;/h15-21H,3-14H2;2*1-4H2;/q-2;;;+2/t15-,16+,17-,18-,19+,20-,21-,22-,23-,25-;;;/m0.../s1
inchi	InChI=1S/C17H15F9O.C11H17O.2C4H8O.Li/c18-15(19,20)14(16(21,22)23,17(24,25)26)2-1-12(27)13-6-9-3-10(7-13)5-11(4-9)8-13;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h9-11H,3-8H2;8-10H,1-7H2;2*1-4H2;/q;-1;;;+1/t9-,10+,11-,13-;8-,9+,10-,11-;;;
inchikey	ZASPRJXVJVYJAL-GXZCYFMZSA-N
inchikey	LOCZCPDSZQFRGY-ZBNVGVOSSA-N

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