H2O-CFCl3-B3LYP-def2svpp

DOI: 10.14469/hpc/8496 Metadata

Created: 2021-07-19 09:41

Last modified: 2021-11-28 10:15

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 535 chemical/x-gaussian-input Gaussian input file
gaussian.log 90KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 546KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 757 application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/9855 Reference (CFCl3) in solvents

Subject Keywords

KeywordValue
Gibbs_Energy -1518.039017
inchi InChI=1S/CCl3F/c2-1(3,4)5
inchikey CYRMSUTZVYGINF-UHFFFAOYSA-N

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