CF3COOH-H2O-B3LYP+GD3BJ/aug-cc-pvdz

DOI: 10.14469/hpc/9277 Metadata

Created: 2021-10-08 13:36

Last modified: 2021-11-09 17:40

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
CF3COOH.gjf 680 chemical/x-gaussian-input Gaussian input file
CF3COOH.log 113KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9858 B3LYP+GD3BJ/aug-cc-pvdz

Subject Keywords

KeywordValue
Gibbs_Energy -526.882232
inchi InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
inchikey DTQVDTLACAAQTR-UHFFFAOYSA-N

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