Cyclopentanone, unformed spiro-diamine , -0.6 kcal/mol

DOI: 10.14469/hpc/2061 Metadata

Created: 2017-01-14 15:45

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian calculation (B3LYP+GDBJ/Def2-TZVPP/SCRF=ethanol) of total free energy Δ298 = -845.700868 Hartree. Relative free energy -0.6 kcal/mol.

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 42MB 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

DOIDescription
10.14469/hpc/2098 Computational data for Synthesis and Reactions of Benzannulated Spiroaminals; Tetrahydrospirobiquinolines

Subject Keywords

KeywordValue
inchikey MPKGYPFTWHVARM-FCEWJHQRSA-N

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