Assessment of theoretical methods for complexes of gold(I) and gold(III) with unsaturated aliphatic hydrocarbon: Which density functional should we choose?

Keyphrases

• Density Functional Theory 100%
• Theoretical Method 100%
• Density Functional 100%
• PBE0 100%
• Aliphatic Hydrocarbons 100%
• Gold Complexes 100%
• B3LYP 66%
• Popular 33%
• Gold Substrate 33%
• Bond Dissociation Energy 33%
• Ab Initio Methods 33%
• Organic Transformations 33%
• Au(III) 33%
• Allenes 33%
• Substrate Interaction 33%
• Ethene 33%
• Coupled Cluster Calculations 33%
• Dispersion Correction 33%
• Complete Basis Set Limit 33%
• TPSSh 33%
• Gold-catalyzed 33%
• Meta-GGA 33%
• Double Hybrids 33%
• Ethyne 33%
• M06-2X 33%
• Core-valence Correlation Correction 33%

Chemistry

• Aliphatic Hydrocarbon 100%
• Density Functional Theory 100%
• DFT-B3LYP Calculation 66%
• Møller-Plesset Perturbation Theory 66%
• Ethylene 33%
• Dissociation Energy 33%
• Coupled Cluster Theory 33%
• Local-Density Approximation 33%
• Allene 33%
• Calculation Method 33%
• Organic Transformation 33%