DOI: 10.14469/hpc/8771 Metadata

Created: 2021-08-27 06:56

Last modified: 2021-08-27 07:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculation

Files

Filename	Size	Type	Description
ipr-dim-3-9-2-8-2-10.gjf	9KB	chemical/x-gaussian-input	Gaussian input file
ipr-dim-3-9-2-8-2-10.log	7MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	52MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	22KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-2270.690451
inchi	InChI=1S/C58H108/c1-43(2,3)55(44(4,5)6,45(7,8)9)39-37(40(39)56(46(10,11)12,47(13,14)15)48(16,17)18)38-41(57(49(19,20)21,50(22,23)24)51(25,26)27)42(38)58(52(28,29)30,53(31,32)33)54(34,35)36/h1-36H3
inchikey	MUMPSBHGGJTOCW-UHFFFAOYSA-N

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