Dataset: PN2TiS5 MITSIR G = -4578.337057, DG = -8.20

DOI: 10.14469/hpc/15760 Metadata

Created: 2026-03-01 07:58

Last modified: 2026-03-03 17:00

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
MITSIRN≡2S-2.gjf 5.3 kB chemical/x-gaussian-input Gaussian input file
MITSIRN≡2S-2.log 2.3 MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 151.6 MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 12.2 kB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 260.0 MB chemical/x-rawbinaryarray Raw Binary Array File
PN2TiS5.out 761.5 kB application/octet-stream ORCA EDA output Def2-QZVPP

Subject Keywords

Keyword Value
Gibbs_Energy -4578.337057
inchi InChI=1S/2C12H28NP.H2S5.Ti/c2*1-10(2,3)14(13,11(4,5)6)12(7,8)9;1-3-5-4-2;/h2*14H,1-9H3;1-2H;/q;;;+2/p-2
inchi InChI=1S/2C12H27NP.H2S5.Ti/c2*1-10(2,3)14(13,11(4,5)6)12(7,8)9;1-3-5-4-2;/h2*1-9H3;1-2H;/q;;;+2/p-2
inchikey YTIKWMCKOZQMAO-UHFFFAOYSA-L
inchikey YSVVHVQPYRUOIH-UHFFFAOYSA-L