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Benchmark of density functional theory methods for the study of organic polysulfides
Jyoti Sharma
,
Pier Alexandre Champagne
Chemistry and Environmental Science
New Jersey Institute of Technology
Research output
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Article
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peer-review
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Dive into the research topics of 'Benchmark of density functional theory methods for the study of organic polysulfides'. Together they form a unique fingerprint.
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Keyphrases
Density Functional Theory
100%
M06-2X
100%
Organic Polysulfides
100%
MN15
100%
Sulfur
50%
B3LYP-D3
50%
Computational Approach
25%
Hybrid Method
25%
Reaction Mechanism
25%
New Reactions
25%
Organic Synthesis
25%
Activation Energy
25%
High Abundance
25%
Structure Optimization
25%
Density Functional
25%
Nucleophile
25%
Accurate Treatment
25%
Cyanide
25%
Transition Structure
25%
Sulfur Atom
25%
Local Functionals
25%
Reaction Energy
25%
Catenation
25%
Elemental Sulfur
25%
MeCN
25%
Hybrid Functional
25%
Sulfur Source
25%
DLPNO-CCSD(T)
25%
Nonlocal Methods
25%
State Optimization
25%
Accurately Model
25%
Polysulfides
25%
Chemistry
Density Functional Theory
100%
DFT-B3LYP Calculation
66%
Nucleophile
33%
Ground State
33%
Reaction Activation Energy
33%
Møller-Plesset Perturbation Theory
33%
CCSD
33%
Sulfur Atom
33%
Elemental Sulfur
33%