Keyphrases
Nitration
100%
Reaction Pathway
100%
Gas Phase
100%
P-Cresol
100%
Reaction Mechanism
66%
NO3 Radical
66%
Transition State
66%
Triple Excitation
33%
Density Functional Theory
33%
Nitric Acid
33%
Addition-elimination
33%
CCSD(T)
33%
Exchange-correlation Functionals
33%
Perturbative Corrections
33%
4-methylphenol
33%
Stationary Point
33%
Geometry Optimization
33%
Barrier Height
33%
BB1K
33%
Coupled Cluster
33%
Reaction Channel
33%
B3LYP
33%
Low Energy Barrier
33%
Hydrogen Abstraction
33%
Chemistry
Cresol
100%
Reaction Path
100%
Transition State
66%
Energy Barrier
33%
Nitrogen Dioxide
33%
Coupled Cluster Singles and Doubles Theory
33%
CCSD
33%
Density Functional Theory
33%
Hydrogen
33%
DFT-B3LYP Calculation
33%
Engineering
Nitration
100%
Theoretical Investigation
100%
Barrier Height
50%
Hydrogen Abstraction
50%
Geometry Optimization
50%
Stationary Point
50%