MeOH-CF3COOH-wb97xd-augpvdz

DOI: 10.14469/hpc/8593 Metadata

Created: 2021-07-21 10:31

Last modified: 2021-11-08 11:47

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 719 chemical/x-gaussian-input Gaussian input file
gaussian.log 113KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB 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/9861 WB97xd/aug-cc-pvdz

Subject Keywords

KeywordValue
Gibbs_Energy -526.719838
inchi InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
inchikey DTQVDTLACAAQTR-UHFFFAOYSA-N

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