H3O.6H2O 311++G(d,p)/SCRF=water G = -535.447476 Total G = -1,070.004539 DG = -1.2 vs contact ion pair

DOI: 10.14469/hpc/8009 Metadata

Created: 2021-03-22 10:06

Last modified: 2021-04-04 08:42

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation. Separation energy for ion pair from 3.3A to infinity = 1.1 kcal/mol.

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB 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 -535.447476
inchi InChI=1S/7H2O.H/h7*1H2;
inchi InChI=1S/H3O.6H2O/h1H3;6*1H2
inchi InChI=1S/7H2O.H/h7*1H2;
inchikey KBXWRKVSDMVIOV-UHFFFAOYSA-N
inchikey JAOLXEOSOLIMEF-UHFFFAOYSA-N

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