Hydronium hydroxide. 12H2O G = -1070.002748

DOI: 10.14469/hpc/8021 Metadata

Created: 2021-03-23 17:53

Last modified: 2021-04-04 08:43

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation as close ion pair with water bridges connecting the two ions. Separation energy for ion pair from 3.3A to infinity = +1.1 kcal/mol.

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 369KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 10MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/8068 Hydronium Hydroxide energies

Subject Keywords

KeywordValue
Gibbs_Energy -1070.002748
inchi InChI=1S/13H2O.HO.H/h13*1H2;1H;
inchi InChI=1S/H3O.12H2O.HO/h1H3;12*1H2;1H
inchi InChI=1S/13H2O.HO.H/h13*1H2;1H;
inchikey DGGLZBKJNIQLTG-UHFFFAOYSA-N
inchikey HDFIOPFCUZXUBN-UHFFFAOYSA-N

Edit