Cyclohexanone, unformed spiro-diamine, +1.5 kcal/mol
DOI: 10.14469/hpc/2064 Metadata
Created: 2017-01-14 16:00
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian calculation (B3LYP+GDBJ/Def2-TZVPP/SCRF=ethanol) of total free energy ÎG298 = -885.015295. Relative free energy +1.5 kcal/mol.
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 429KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 47MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 5KB | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/2098 | Computational data for Synthesis and Reactions of Benzannulated Spiroaminals; Tetrahydrospirobiquinolines |
Subject Keywords
Keyword | Value |
---|---|
inchikey | QVLZTFCUYOUUHH-ZWOKBUDYSA-N |