DOI: 10.14469/hpc/11090 Metadata

Created: 2022-08-29 07:17

Last modified: 2022-09-19 07:22

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
cubane-2.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
cubane-2.log	56KB	chemical/x-gaussian-log	Gaussian log file
cubane-2.fchk	18MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/11091	Octafluorocubane, neutral
References	10.14469/hpc/11100	Perfluorododecahedrane, neutral
References	10.14469/hpc/11101	Perfluorododecahedrane, radical anion
References	10.14469/hpc/11106	tetrafluorotetrahedrane, neutral
References	10.14469/hpc/11107	tetrafluorotetrahedrane radical anion
References	10.14469/hpc/11110	Periodododecahedrane, Neutral
References	10.14469/hpc/11153	Periodododecahedrane, Neutral, 2I2 extruded
References	10.14469/hpc/11156	Perchlorododecahedrane, Neutral
References	10.14469/hpc/11157	Perchlorododecahedrane, radical anion
References	10.14469/hpc/11168	Perfluorododecahedrane, radical anion in CDCl3 at optimized geometry
References	10.14469/hpc/11169	Perfluorocubane, radical anion at radical anion geometry
References	10.14469/hpc/11170	Perfluorocubane, neutral species at radical anion geometry
References	10.14469/hpc/11171	perchlorododecahedrane, Def2-TZVPPD, Ih symmetry, radical anion, in CDCl3 at optimized geometry

Subject Keywords

Keyword	Value
inchi	InChI=1S/C8F8/c9-1-2(10)5(13)3(1,11)7(15)4(1,12)6(2,14)8(5,7)16/t1-,2+,3-,4+,5+,6-,7+,8-
inchikey	DLEOOIAXKVODBG-BNQMODEMSA-N

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