DOI: 10.14469/hpc/13617 Metadata

Created: 2024-01-14 19:34

Last modified: 2024-01-15 14:37

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
W-Ph-9-3-3-3-3.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
W-Ph-9-3-3-3-3.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	41MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	14KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	67MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/13538	Wilkinson

Subject Keywords

Keyword	Value
Gibbs_Energy	-3674.178886
inchi	InChI=1S/3C18H15P.ClH.Rh/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h3*1-15H;1H;/q;;;;-2/p+2
inchi	InChI=1S/3C18H15P.ClH.Rh/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h3*1-15H;1H;/q;;;;+1/p-1
inchikey	UTODFRQBVUVYOB-UHFFFAOYSA-P
inchikey	IXAYKDDZKIZSPV-UHFFFAOYSA-M
inchikey	UTODFRQBVUVYOB-UHFFFAOYSA-P

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