One octafluorocubane, MP2, Def2-TZVPP 2E = -2,203.607698, 2H = -2,203.441504, 2G = -2,203.539794

DOI: 10.14469/hpc/11136 Metadata

Created: 2022-09-10 07:12

Last modified: 2022-09-10 08:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
cubane-3-2-3-4-3-7-4-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
cubane-3-2-3-4-3-7-4-2.log 196KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 12MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11132 Why does octafluorocubane have such a high sublimation point?

Subject Keywords

KeywordValue
Gibbs_Energy -1101.769897
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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