Keyphrases
Density Functional Theory
100%
Benchmarking Method
100%
Wave Function
100%
Spin Splitting
100%
Splitting Energies
100%
CASPT2
80%
Density Functional Calculations
40%
CCSD(T)
40%
Benchmark Dataset
20%
Magnetic Properties
20%
Fe3+
20%
Large Molecules
20%
FeF2
20%
Spin State
20%
Fe2+
20%
Large Systems
20%
Kohn-Sham
20%
Exchange-correlation Functionals
20%
Computational Cost
20%
Def2-TZVP
20%
Reactivity Properties
20%
Density Functional Method
20%
Complete Active Space Self-consistent Field (CASSCF)
20%
Active Space
20%
Suitable Basis
20%
Co3+
20%
Wavefunction Methods
20%
Good Accuracy
20%
Complete Basis Set
20%
Geometry Optimization
20%
Iron(III) Chloride
20%
Transition Metal Complexes
20%
Chemical Species
20%
MN15
20%
COF2
20%
Molecular Spin
20%
Polarization Function
20%
Suitable Method
20%
Chemistry
Density Functional Theory
100%
Spin Splitting
100%
Transition Metal
100%
Wave Function
100%
CCSD
40%
Spin State
20%
Magnetic Property
20%
CASSCF Calculation
20%
Chemical Specie
20%
Coordination Compound
20%
Density Functional Theory
20%
Physics
Transition Metal
100%
Wave Function
100%
Density Functional Theory
100%
Density Functional Theory
33%
Magnetic Property
33%
Material Science
Density
100%
Transition Metal
100%
Magnetic Property
25%
Coordination Compound
25%