H2O-CF3COOH-wb97xd-augpcSseq1

DOI: 10.14469/hpc/8582 Metadata

Created: 2021-07-21 10:29

Last modified: 2021-11-28 10:18

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 114KB 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/9863 Wb97xd/aug-pcSseq1

Subject Keywords

KeywordValue
Gibbs_Energy -526.636112
inchi InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
inchikey DTQVDTLACAAQTR-UHFFFAOYSA-N

Edit