Relative energy of the high-(T2g5) and low-(A1g1) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.2820786
Reference65 articles.
1. High-level ab initio calculations on the energetics of low-lying spin states of biologically relevant transition metal complexes: a first progress report
2. Density Functional Theory Calculations for Spin Crossover Complexes
3. DFT Computation of Relative Spin-State Energetics of Transition Metal Compounds
4. Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+
5. Comparison of density functionals for differences between the high- (T2g5) and low- (A1g1) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)(‘NHS4’)]
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