Dataset: Ph3PCpRhS6 VAYFAC G = -3728.355808, - ⅛S8= -398.16539925 = -3,330.19040875

DOI: 10.14469/hpc/15767 Metadata

Created: 2026-03-05 19:15

Last modified: 2026-03-05 20:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Member of Collection

DOI	Description
10.14469/hpc/15110	S4/S5/S6 systems

Files

Filename	Size	Type	Description
VAYFAC.search29.gjf	3.1 kB	chemical/x-gaussian-input	Gaussian input file
VAYFAC.search29.log	1.2 MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	74.9 MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	7.1 kB	chemical/x-cml	Optimised geometry

Subject Keywords

Keyword	Value
Gibbs_Energy	-3728.355808
inchi	InChI=1S/C18H15P.C5H5.Rh.H2S6/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;;1-3-5-6-4-2/h1-15H;1-5H;;1-2H/q;;+1;/p-1
inchikey	OPJJEEQYINHTHT-UHFFFAOYSA-M
inchi	InChI=1S/C18H15P.C5H5.Rh.S6/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;;1-3-5-6-4-2/h1-15H;1-5H;;
inchikey	LAAMHTLLOQITEF-UHFFFAOYSA-N