DOI: 10.14469/hpc/11125 Metadata

Created: 2022-09-08 06:31

Last modified: 2022-09-08 13:40

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-3-6-3.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
cubane-3-6-3.log	867KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	10MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-2204.290631
inchi	InChI=1S/2C8F8/c2*9-1-2(10)5(13)3(1,11)7(15)4(1,12)6(2,14)8(5,7)16/t2*1-,2+,3-,4+,5+,6-,7+,8-
inchi	InChI=1S/C16F16/c17-1-2(18)5(21)3(1,19)7(23)4(1,20)6(2,22)8(5,7)32-13(28)9(24)10(25)12(27)11(9,26)15(13,32,30)16(12,32,31-32)14(10,13,32)29/t1-,2+,3-,4+,5+,6-,7+,8-,9-,10+,11-,12+
inchi	InChI=1S/2C8F8/c2*9-1-2(10)5(13)3(1,11)7(15)4(1,12)6(2,14)8(5,7)16/t2*1-,2+,3-,4+,5+,6-,7+,8-
inchikey	INSMUDFSTDVHPD-VUJSCEHMSA-N
inchikey	UOWFQCAVHXNAOM-PTJAKFHNSA-N

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