TSB b3lyp three THF solvent, Def2-TZVPP ΔG = -1947.171251, Dispersion stabilisation -0.2689820447

DOI: 10.14469/hpc/9823 Metadata

Created: 2021-10-26 07:17

Last modified: 2022-01-14 10:45

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation. ΔΔG‡ is 16.9 kcal/mol with respect to AdCHO(-).Li(thf)3 + AdCHO (-504.078334 + -1443.120276 = -1,947.198126) ΔG‡(195) -1947.130229

Files

FilenameSizeTypeDescription
gaussian-7-3-2-3-2-2-12-3-2-3.gjf 6KB chemical/x-gaussian-input Gaussian input file
gaussian-7-3-2-3-2-2-12-3-2-3.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 221MB 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

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/9934 Pre-Reactant b3lyp/Def2-tzvpp, adamantyl aldehyde G = -504.078334
References 10.14469/hpc/9980 Pre-Reactant b3lyp/Def2-tzvpp, three THF solvents without aldehyde

Subject Keywords

KeywordValue
Gibbs_Energy -1947.171251
inchi InChI=1S/C17H25O.C11H16O.3C4H8O.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;3*1-2-4-5-3-1;/h12-15H,6-11H2,1-3H3;7-10H,1-6H2;3*1-4H2;/q;-1;;;;+1/t12-,13+,14-,15-,17-;8-,9+,10-,11-;;;;/m1...../s1
inchikey FLCXJEIWHKZXGG-XRZXQERMSA-N

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