Keyphrases
Quantum Chemistry
100%
Low Temperature
100%
Activation Energy
100%
Hydrocarbons
100%
Intramolecular Hydrogen Transfer
100%
Transfer Hydrogenation
100%
Transition State
60%
Peroxy Radicals
60%
Heat of Reaction
40%
Structure-activity
40%
Hybrid Method
20%
DFT Method
20%
Thermodynamic Data
20%
Hydrogen Atom
20%
Reaction Barrier
20%
Kinetic Data
20%
Carbonyl Group
20%
Pre-exponential Factor
20%
Structural Heterogeneity
20%
Different Bases
20%
B3LYP Functional
20%
Linear Fit
20%
Nonlinear Fitting
20%
1,5-hydrogen Shift
20%
B3LYP/6-311++G(d,p)
20%
Chemistry
Reaction Activation Energy
100%
Transfer Reaction
100%
Hydrogen Transfer
100%
Transition State
60%
DFT-B3LYP Calculation
40%
Heat of Reaction
40%
Density Functional Theory
20%
Kinetics Type
20%
Carbonyl Group
20%
Hydrogen
20%
Hydrogen Atom
20%