Pre-Reactant b3lyp/Def2-svpp, three THF solvents without aldehyde G = -1441.414939

DOI: 10.14469/hpc/9961 Metadata

Created: 2021-11-11 09:40

Last modified: 2021-11-11 10:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-7-3-2-3-2-2-4-9-3.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian-7-3-2-3-2-2-4-9-3.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 14MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/344 braddock

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/9923 Associated reactant, G = -503.491809

Subject Keywords

KeywordValue
Gibbs_Energy -1441.414939
inchi InChI=1S/C17H25O.3C4H8O.Li/c1-16(2,3)5-4-15(18)17-9-12-6-13(10-17)8-14(7-12)11-17;3*1-2-4-5-3-1;/h12-15H,6-11H2,1-3H3;3*1-4H2;/q-1;;;;+1/t12-,13+,14-,15-,17-;;;;/m1..../s1
inchikey NUUGVSMDOCVDDN-SBSSYZGESA-N

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