DOI: 10.14469/hpc/13603 Metadata

Created: 2024-01-12 16:44

Last modified: 2024-01-13 07:49

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.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
W-Ph-9.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	20MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	10KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	33MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/13538	Wilkinson

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/13537	Def2-TZVPP version for R=H

Subject Keywords

Keyword	Value
Gibbs_Energy	-2719.056336
inchi	InChI=1S/2C18H15P.C2H4.Cl.Rh.2H/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;;;/h2*1-15H;1-2H2;;;;
inchi	InChI=1S/2C18H15P.C2H4.ClH.Rh.2H/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;;;/h2*1-15H;1-2H2;1H;;;/q;;;;-1;;/p+1
inchi	InChI=1S/2C18H15P.C2H4.Cl.Rh.2H/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;;;/h2*1-15H;1-2H2;;;;
inchikey	YETOJRUYIOLDRD-UHFFFAOYSA-O
inchikey	HOTLUAHSBKWHQN-UHFFFAOYSA-N

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