CF3COOH-H2O-H-bond

DOI: 10.14469/hpc/10679 Metadata

Created: 2022-07-15 13:11

Last modified: 2022-07-30 16:01

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
input.gjf 858 chemical/x-gaussian-input Gaussian input file
input.log 475KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10394 3.1 - References and output files

Subject Keywords

KeywordValue
Gibbs_Energy -603.122475
inchi InChI=1S/C2HF3O2.H2O/c3-2(4,5)1(6)7;/h(H,6,7);1H2
inchi InChI=1S/C2H3F3O3/c3-2(4,5)1(6)8-9-7/h6-7H
inchi InChI=1S/C2HF3O2.H2O/c3-2(4,5)1(6)7;/h(H,6,7);1H2
inchikey JKALOXJSWYVJKX-UHFFFAOYSA-N
inchikey XXMFJKNOJSDQBM-UHFFFAOYSA-N

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