Post Product b3lyp three THF solvents Def2-SVPP, ketone, G = -736.634897

DOI: 10.14469/hpc/9935 Metadata

Created: 2021-11-09 16:17

Last modified: 2021-11-11 09:55

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-7-3-2-3-2-2-12-2-2-2-4.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian-7-3-2-3-2-2-12-2-2-2-4.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/344 braddock

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/9936 Associated product, G = -1208.272987

Subject Keywords

KeywordValue
Gibbs_Energy -736.634897
inchi InChI=1S/C17H24O/c1-16(2,3)5-4-15(18)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,6-11H2,1-3H3/t12-,13+,14-,17-
inchikey AZPHWPBYIOPRBM-ZZNDEYBLSA-N

Edit