Product b3lyp/Def2-svpp, two THF solvents, G = -1712.715051 => Def2-TZVPP G = -1714.720495

DOI: 10.14469/hpc/9721 Metadata

Created: 2021-10-24 13:21

Last modified: 2021-10-30 09:53

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-12-5-5.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian-12-5-5.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 173MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9238 Computational data for transition state models for a Stereoselective Hydride Transfer Reaction with contributions from Attractive Dispersion Force Control

Subject Keywords

KeywordValue
Gibbs_Energy -1714.720495
inchi InChI=1S/C17H24O.C11H17O.2C4H8O.Li/c1-16(2,3)5-4-15(18)17-9-12-6-13(10-17)8-14(7-12)11-17;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h12-14H,6-11H2,1-3H3;8-10H,1-7H2;2*1-4H2;/q;-1;;;+1/t12-,13+,14-,17-;8-,9+,10-,11-;;;
inchikey ZUHBPRDTZNFTHN-WVHJBSCFSA-N

Edit