TS1, G =-4943.787440 DG = 13.8 (Exp 14.8) (H = -4943.709478)

DOI: 10.14469/hpc/15144 Metadata

Created: 2025-04-30 13:10

Last modified: 2025-05-03 07:34

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
TS1.gjf 1KB chemical/x-gaussian-input Gaussian input file
TS1.log 227KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 32MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry
TS1-24.4.log 123KB chemical/x-gaussian-log At 24.4 atm (1M)
TS1-24.4.log 122KB chemical/x-gaussian-log At 24.4 atm (1M) V2

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -4943.787440
inchi InChI=1S/2C5H5.ClS7.Cl.Ti/c2*1-2-4-5-3-1;1-3-5-7-8-6-4-2;;/h2*1-5H;;;
inchikey GIYMQWTWVLBSDG-UHFFFAOYSA-N

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