Deuteronium deuteroxide; free energy differences.

DOI: 10.14469/hpc/407 Metadata

Created: 2016-04-22 17:15

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

The calculated normal modes for pure water cluster and the ionized form for both D and T isotopes

Files

FilenameSizeTypeDescription
waterR-T-840.959309=71.2306625.log 140KB chemical/x-gaussian-log Gaussian output files containing thermodynamic data
waterT-T-840.918957=69.4322475.log 139KB chemical/x-gaussian-log Gaussian output files containing thermodynamic data
waterT-D-840.884447=-24.7379325=-1.2154675=0.89.log 139KB chemical/x-gaussian-log Gaussian output files containing thermodynamic data
waterT-H-840.808308=-23.522465.log 138KB chemical/x-gaussian-log Gaussian output files containing thermodynamic data
waterR-D-840.923870.log 140KB chemical/x-gaussian-log Gaussian output files containing thermodynamic data
waterR-H-840.845794.log 137KB chemical/x-gaussian-log Gaussian output files containing thermodynamic data

Member of collection / collaboration

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/ch/191998 Gaussian calculation
References 10.14469/ch/191999 Gaussian calculation

Subject Keywords

KeywordValue
inchi InChI=1S/11H2O/h11*1H2
inchi InChI=1S/10H2O.HO.H/h10*1H2;1H;
inchi InChI=1S/11H2O/h11*1H2
inchikey QFKPKUIFHZLBPM-UHFFFAOYSA-N
inchikey WGEHYWFZPMPGLC-UHFFFAOYSA-N
inchikey QFKPKUIFHZLBPM-UHFFFAOYSA-N
inchikey WGEHYWFZPMPGLC-UHFFFAOYSA-N

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