Post Product b3lyp three THF solvents Def2-TZVPP, adamantanylmethanol - ketone removed G = -1209.700176

DOI: 10.14469/hpc/9962 Metadata

Created: 2021-11-11 15:51

Last modified: 2021-11-18 08:47

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation. Total product free energy -1947.198458

Files

FilenameSizeTypeDescription
gaussian-7-3-2-3-2-2-12-2-2-2-4-4.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian-7-3-2-3-2-2-12-2-2-2-4-4.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 86MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 9KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/344 braddock

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/9937 Post Product b3lyp three THF solvents Def2-TZVPP, ketone, G -737.498282

Subject Keywords

KeywordValue
Gibbs_Energy -1209.700176
inchi InChI=1S/C11H17O.3C4H8O.Li/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;3*1-2-4-5-3-1;/h8-10H,1-7H2;3*1-4H2;/q-1;;;;+1/t8-,9+,10-,11-;;;;
inchikey BOYJEXGOTGYXON-BRAHKJRLSA-N

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