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Keyphrases
Multi-configuration
100%
Potential Energy Surface
100%
Gradient-based
100%
Polyatomic Reaction
100%
Shepard Interpolation
100%
Electronic Structure
33%
Electronic Structure Calculations
33%
Hessian
33%
Interpolation Method
33%
Vitamin E
16%
Canonical Variational Transition State Theory
16%
Hydrogen Peroxide
16%
First-order
16%
Reaction-based
16%
Hydrogen Abstraction
16%
Diabatic
16%
Energy Range
16%
Dynamic Calculation
16%
Multidimensional Tunneling
16%
Classical Trajectories
16%
Molecular Mechanics
16%
Hamiltonian Matrix
16%
Test Reactions
16%
Molecular Mechanics Method
16%
Quantum Dynamics
16%
Diagonal Element
16%
Non-reactivity
16%
Methyl Radical
16%
Taylor Expansion
16%
Coupling Terms
16%
Analytical Potential
16%
Semi-automated Method
16%
Affordable Cost
16%
Nuclear Configuration
16%
Reactive Potential
16%
Gradient Information
16%
Full Quantum
16%
Efficient Representation
16%
Multidimensional Representation
16%
Hessian Information
16%
Full-dimensional Potential Energy Surface
16%
Chemistry
Potential Energy Surface
100%
Electronic State
66%
Molecular Mechanic
33%
Transition State Theory
16%
Quantum Dynamics
16%
Hydrogen Atom
16%