4-t-bu-(ax)-cyclohexanone + Sodium borohydride-H-(ax)- + 5H2O. B3LYP+GD3+BJ/Def2-TZVPP, D3 -0.0883170118, D4 = -0.077502234, G = -1039.096789 DG = 13.31

DOI: 10.14469/hpc/15560 Metadata

Created: 2025-10-16 17:00

Last modified: 2025-10-19 09:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
BH-t-but-H-ax-Na1-2.gjf 3KB chemical/x-gaussian-input Gaussian input file
BH-t-but-H-ax-Na1-2.log 532KB chemical/x-gaussian-log Gaussian log file
checkpoint1.fchk 41MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 6KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 75MB chemical/x-rawbinaryarray Raw Binary Array File
ax-Na.out 146KB application/octet-stream ORCA Output
ax-Na.inp 3KB chemical/x-gamess-input ORCA Input

Member of collection / collaboration

DOIDescription
10.14469/hpc/15559 The mechanism of borohydride reductions. Part 2: 4-t-butyl-cyclohexanone

Subject Keywords

KeywordValue
D3BJ_Dispersion_Energy -0.0883170118
D4_Dispersion_Energy -0.077502234
Gibbs_Energy -1039.096789
inchi InChI=1S/C10H18O.BH4.Na.5H2O/c1-10(2,3)8-4-6-9(11)7-5-8;;;;;;;/h8H,4-7H2,1-3H3;1H4;;5*1H2/q-1;;+1;;;;;
inchikey XBYVFDSOUDFICF-UHFFFAOYSA-N

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