Acetone-CF3COOH-B3LYP-def2svpp

DOI: 10.14469/hpc/8569 Metadata

Created: 2021-07-21 09:37

Last modified: 2021-11-08 11:52

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 714 chemical/x-gaussian-input Gaussian input file
gaussian.log 109KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 781KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/9860 B3LYP/def2svpp

Subject Keywords

KeywordValue
Gibbs_Energy -526.387617
inchi InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
inchikey DTQVDTLACAAQTR-UHFFFAOYSA-N

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