Dataset: FULYOA, Cp2HfS5, Def2-QZVPP NBO7

DOI: 10.14469/hpc/15699 Metadata

Created: 2026-02-10 07:57

Last modified: 2026-02-10 14:58

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
FULYOA.gjf 1.7 kB chemical/x-gaussian-input Gaussian input file
FULYOA.log 1.5 MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 68.7 MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3.6 kB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 109.1 MB chemical/x-rawbinaryarray Raw Binary Array File

Subject Keywords

Keyword Value
inchi InChI=1S/2C5H5.Hf.S5/c2*1-2-4-5-3-1;;1-3-5-4-2/h2*1-5H;;
inchikey QYCVWAFYSYDGCJ-UHFFFAOYSA-N
inchi InChI=1S/2C5H5.Hf.H2S5/c2*1-2-4-5-3-1;;1-3-5-4-2/h2*1-5H;;1-2H/q;;+2;/p-2
inchikey WOARTWJGUJBHGU-UHFFFAOYSA-L