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Stability of XSO
2
(X=F, Cl, and Br) radical: Impact of the basis set on X-S bonding energy in ab initio and DFT calculations
Alexei F. Khalizov
, Parisa A. Ariya
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peer-review
6
Scopus citations
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Dive into the research topics of 'Stability of XSO
2
(X=F, Cl, and Br) radical: Impact of the basis set on X-S bonding energy in ab initio and DFT calculations'. Together they form a unique fingerprint.
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Keyphrases
Ab Initio Calculations
100%
Ab Initio Methods
100%
Bond Energy
100%
DFT Calculations
100%
Medium Size
50%
Pyrolysis
50%
Troposphere
50%
B3LYP
50%
Model Chemistry
50%
Halogen Atoms
50%
DFT Method
50%
Sulfur Dioxide
50%
Extended Basis
50%
Tropospheric SO2
50%
Small Basis
50%
Chemistry
Density Functional Theory
100%
Sulfur Dioxide
100%
Ab Initio Calculation
100%
Dissociation Energy
100%
Calculation Method
66%
Chemistry
33%
Pyrolysis
33%
Gaussian Distribution
33%
DFT-B3LYP Calculation
33%
Troposphere
33%
Bond Energy
33%
Earth and Planetary Sciences
Density Functional Theory
100%
Troposphere
50%
Pyrolysis
50%
Sulphur Dioxide
50%
Material Science
Oxidation Reaction
100%
Ab Initio Method
100%