Water, wB97XD/Def2-TZVPP, Toluene, = G = -76.441958

DOI: 10.14469/hpc/12588 Metadata

Created: 2023-05-27 09:01

Last modified: 2023-05-30 09:40

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
water-2-5.gjf 364 chemical/x-gaussian-input Gaussian input file
water-2-5.log 68KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 232KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 518 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/12480 On the Use of Triarylsilanols as Catalysts for Direct Amidation of Carboxylic Acids

Subject Keywords

KeywordValue
Gibbs_Energy -76.441958
inchi InChI=1S/H2O/h1H2
inchikey XLYOFNOQVPJJNP-UHFFFAOYSA-N

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