Keyphrases
Chabazite
100%
Dihydrogen Storage
100%
B3LYP
80%
Optimal Position
20%
Formation Energy
20%
ONIOM
20%
Gaussian Basis Sets
20%
Interaction Energy
20%
H2 Molecule
20%
Balancer
20%
Adsorption
20%
Optimal Structure
20%
Through-space
20%
Infrared Spectroscopy
20%
Acidic Proton
20%
Dispersive Interactions
20%
Stretching Frequencies
20%
Aluminum Distribution
20%
Physisorbed
20%
Complete Independence
20%
Anharmonic Frequencies
20%
Polarization Effect
20%
OH Stretching
20%
Engineering
Experimental Result
100%
Gaussians
100%
Interaction Energy
100%
Good Agreement
100%
Polarization Effect
100%
Optimal Structure
100%
Chemistry
Chabazite
100%
Dihydrogen
100%
DFT-B3LYP Calculation
80%
formation
20%
Gaussian Distribution
20%
Møller-Plesset Perturbation Theory
20%
Aluminum
20%
Cope Reaction
20%
Material Science
Chabazite
100%
Aluminum
20%