DOI: 10.14469/hpc/11190 Metadata

Created: 2022-09-21 20:02

Last modified: 2022-09-21 21:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
dodecahedrane-2-14-7-2.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
dodecahedrane-2-14-7-2.log	409KB	chemical/x-gaussian-log	Gaussian log file
dodecahedrane.fchk	199MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	6KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-9966.007978
inchi	InChI=1S/C20Cl20/c21-1-2(22)5(25)7(27)3(1,23)9(29)10(30)4(1,24)8(28)6(2,26)12(32)11(5,31)17(37)13(7,33)15(9,35)19(39)16(10,36)14(8,34)18(12,38)20(17,19)40/t1-,2+,3-,4+,5+,6-,7-,8+,9+,10-,11-,12+,13+,14-,15-,16+,17+,18-,19+,20-
inchikey	FSTDCIXMBQNTFP-XXVPZYELSA-N

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