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Couplings
DFT/B3LYP
Equilibrium geometries
2
Protons
2
Vibrational contributions
2
Vicinal coupling constants
2
Accurate prediction
1
Acetylene
1
Basis sets
1
Complexation
1
Computational precision
1
Correlation coefficient
1
Data sets
1
Equilibrium configuration
1
Ethane
1
Ethylene
1
Fermi contact term
1
Fourier series
1
Geometry
1
Karplus equation
1
Lighting
1
Molecular geometries
1
Norbornane
1
Normal coordinate
1
Nuclear coordinates
1
Numerical precision
1
Proton coupling
1
Proton-proton coupling constants
1
Second derivatives
1
Standard deviation
1
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1
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2