Post Product b3lyp three THF solvents Def2-SVPP, adamantanylmethanol - ketone G = -1208.272987

DOI: 10.14469/hpc/9936 Metadata

Created: 2021-11-10 06:59

Last modified: 2021-11-11 09:54

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 4KB chemical/x-gaussian-input Gaussian input file
gaussian-7-3-2-3-2-2-12-2-2-2-4.log 7MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 12MB 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/9935 Associated product, G = -736.634897

Subject Keywords

KeywordValue
Gibbs_Energy -1208.272987
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-;;;;
inchi InChI=1S/C19H33O3.C4H8O.Li/c1-3-16(20-5-1)23-22-12-19-10-13-7-14(11-19)9-15(8-13)18(19)25-24-17-4-2-6-21-17;1-2-4-5-3-1;/h13-18H,1-12H2;1-4H2;/t13-,14+,15-,16-,17-,18-,19+;;/m0../s1
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 VBKQSKVDRHMXSD-PKSQRIIYSA-N
inchikey BOYJEXGOTGYXON-BRAHKJRLSA-N

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