4-t-bu-(ax)-cyclohexanone + lithium borohydride-H-(ax)- + 5H2O. B3LYP+GD3+BJ/Def2-TZVPP, G = -884.325907 D3 -0.0881636914 D4 = -0.077023660, DG = 12.13 ΔD3 = -1.15370236, ΔD4 = -0.93233011 kcal/mol
DOI: 10.14469/hpc/15558 Metadata
Created: 2025-10-11 09:57
Last modified: 2025-10-19 09:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation ΔD3 = -1.15370236, ΔD4 = -0.93233011 kcal/mol
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| BH-t-but-H-ax-5-4.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| BH-t-but-H-ax-5-4.log | 532KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 40MB | 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 |
| BH-t-but-H-ax-IRC-forward.log | 2MB | chemical/x-gaussian-log | IRC forward |
| BH-t-but-H-ax-IRC-reverse.log | 241KB | chemical/x-gaussian-log | IRC Reverse |
| ax-H.out | 146KB | application/octet-stream | ORCA output |
| ax-H.inp | 3KB | chemical/x-gamess-input | ORCA Input |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15559 | The mechanism of borohydride reductions. Part 2: 4-t-butyl-cyclohexanone |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/15561 | Reactant |
Subject Keywords
| Keyword | Value |
|---|---|
| D3BJ_Dispersion_Energy | -0.0881636914 |
| D4_Dispersion_Energy | -0.077023660 |
| Gibbs_Energy | -884.325907 |
| inchi | InChI=1S/C10H18O.BH4.Li.5H2O/c1-10(2,3)8-4-6-9(11)7-5-8;;;;;;;/h8H,4-7H2,1-3H3;1H4;;5*1H2 |
| inchi | InChI=1S/C10H18O.BH4.Li.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 | QFFMJPOPOUWULU-UHFFFAOYSA-N |
| inchikey | ZXPKBQLAFVOLAV-UHFFFAOYSA-N |
| inchikey | QFFMJPOPOUWULU-UHFFFAOYSA-N |