Dataset: Me3PCpRhS6 VAYFAC -3153.540119 ⅛S8= -398.16539925 = -2,755.37471975 DG = -8.05

DOI: 10.14469/hpc/15768 Metadata

Created: 2026-03-06 07:24

Last modified: 2026-03-06 14:35

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.search29-3.gjf	1.9 kB	chemical/x-gaussian-input	Gaussian input file
VAYFAC.search29-3.log	1.8 MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	26.4 MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4.1 kB	chemical/x-cml	Optimised geometry

Subject Keywords

Keyword	Value
Gibbs_Energy	-3153.540119
inchi	InChI=1S/C5H5.C3H9P.Rh.H2S6/c1-2-4-5-3-1;1-4(2)3;;1-3-5-6-4-2/h1-5H;1-3H3;;1-2H/q;;+1;/p-1
inchikey	ZXDFKLOVHORVJU-UHFFFAOYSA-M
inchi	InChI=1S/C5H5.C3H9P.Rh.S6/c1-2-4-5-3-1;1-4(2)3;;1-3-5-6-4-2/h1-5H;1-3H3;;
inchikey	BGXLKAICAPXXLV-UHFFFAOYSA-N