Dataset: CMPSCO-S5-4027.914485 Def2-QZVPP NBO7

DOI: 10.14469/hpc/15696 Metadata

Created: 2026-02-08 15:41

Last modified: 2026-02-08 16:00

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
CMPSCO-S5-4027.914485-2.gjf	1.8 kB	chemical/x-gaussian-input	Gaussian input file
CMPSCO-S5-4027.914485-2.log	1.1 MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	79.1 MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4.1 kB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	125.8 MB	chemical/x-rawbinaryarray	Raw Binary Array File

Subject Keywords

Keyword	Value
inchi	InChI=1S/C5H5.C3H9P.Co.H2S5/c1-2-4-5-3-1;1-4(2)3;;1-3-5-4-2/h1-5H;1-3H3;;1-2H/q;;+1;/p-1
inchikey	OZBXUUSVXGVAQX-UHFFFAOYSA-M
inchi	InChI=1S/C5H5.C3H9P.Co.S5/c1-2-4-5-3-1;1-4(2)3;;1-3-5-4-2/h1-5H;1-3H3;;
inchikey	MFMLRTPTPMGQOO-UHFFFAOYSA-N