Kinetics and branching fractions of the hydrogen abstraction reaction from methyl butenoates by H atoms

Keyphrases

• Methyl 100%
• Tunneling 100%
• Branching Fraction 100%
• H Atoms 100%
• Hydrogen Abstraction Reaction 100%
• Transmission Coefficient 60%
• M06-2X 40%
• Double Bond 40%
• Multi-structural 40%
• Zero Curvature 40%
• Canonical Variational Transition State Theory 20%
• Reaction Kinetics 20%
• Density Functional 20%
• Barrier Height 20%
• Quantum Chemical Calculations 20%
• Variational 20%
• Reaction Energy 20%
• Coupled Cluster Calculations 20%
• Electronic Structure Calculations 20%
• Hydrogen Atom 20%
• Multiple Structures 20%
• Anharmonic Effect 20%
• Fatty Acid Methyl Esters 20%
• Cc-pVTZ 20%
• Torsional Potential 20%
• Exchange-correlation 20%
• Tunneling Transmission 20%
• Direct Dynamic Calculation 20%
• Small Curvature Tunneling 20%
• Allylic 20%
• CCSD(T) Calculations 20%
• Multistructural Torsional Anharmonicity 20%

Chemistry

• Chemical Kinetics Characteristics 100%
• Butenoate 100%
• Hydrogen 100%
• Rate Constant 40%
• CCSD 40%
• Double Bond 40%
• Electronic State 20%
• Transition State Theory 20%
• Quantum Chemical Calculations 20%
• Anharmonicity 20%
• Coupled Cluster Theory 20%
• Methyl Ester 20%
• Torsional Potential 20%