DOI: 10.14469/hpc/14330 Metadata

Created: 2024-06-11 08:19

Last modified: 2024-06-11 09:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
triphenylsilanol-HCl-4-2-3.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
triphenylsilanol-HCl-4-2-3.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	44MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	6KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	75MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/344	braddock

Subject Keywords

Keyword	Value
Gibbs_Energy	-1289.718974
inchi	InChI=1S/C18H16OSi.C2H4O2/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2(3)4/h1-15,19H;1H3,(H,3,4)
inchi	InChI=1S/C20H20O3Si/c1-17(21)22-25-23-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,23H,1H3
inchi	InChI=1S/C18H16OSi.C2H4O2/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2(3)4/h1-15,19H;1H3,(H,3,4)
inchikey	GDRPJTFXURCDTD-UHFFFAOYSA-N
inchikey	URQBVUYRTDXMAC-UHFFFAOYSA-N

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