CF3COOH-MeOH-H-bond-donor

DOI: 10.14469/hpc/10650 Metadata

Created: 2022-06-30 17:05

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 1KB chemical/x-gaussian-input Gaussian input file
input.log 918KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB 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 -642.398866
inchi InChI=1S/C2HF3O2.CH4O/c3-2(4,5)1(6)7;1-2/h(H,6,7);2H,1H3
inchi InChI=1S/C3H5F3O3/c1-8-10-9-2(7)3(4,5)6/h8H,1H3
inchi InChI=1S/C2HF3O2.CH4O/c3-2(4,5)1(6)7;1-2/h(H,6,7);2H,1H3
inchikey UHNSRFWQBVXBSK-UHFFFAOYSA-N
inchikey UOXDHRQMJCCWCB-UHFFFAOYSA-N
inchikey UHNSRFWQBVXBSK-UHFFFAOYSA-N

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