DOI: 10.14469/hpc/13608 Metadata

Created: 2024-01-14 07:49

Last modified: 2024-01-14 08:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
W-Ph-9-4-2-2-2.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
W-Ph-9-4-2-2-2.log	263KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	4MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	8MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/13538	Wilkinson

Subject Keywords

Keyword	Value
Gibbs_Energy	-1034.629863
inchi	InChI=1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
inchikey	RIOQSEWOXXDEQQ-UHFFFAOYSA-N

Edit