Revisiting the role of exact exchange in DFT spin-state energetics of transition metal complexes

2014 ◽  
Vol 16 (28) ◽  
pp. 14479-14488 ◽  
Author(s):  
Mariusz Radoń
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin State ◽  
Exact Exchange ◽  
Metal Ligand

Sensitivity of DFT spin-state energetics to exact exchange is rooted in the description of metal–ligand bonding.

Tests of an exact-exchange-based density-functional theory on transition-metal complexes

2009 ◽  
Vol 87 (10) ◽  
pp. 1369-1373 ◽  
Author(s):  
Erin R. Johnson ◽  
Axel D. Becke
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Functional Model ◽  
Chem Phys ◽  
Functional Theory ◽  
Exact Exchange ◽  
Hybrid Functionals ◽  
Metal Ligand

We have compiled a benchmark set of mean ligand-removal enthalpies for 32 transition-metal complexes of relevance in organometallic and catalysis chemistry. Our recent exact-exchange-based density-functional model, DF07 ( J. Chem. Phys. 2007, 127 (12), 124108 ), is assessed on this benchmark set along with other representative GGA, meta-GGA, and hybrid functionals. DF07 performs remarkably well, despite its exact-exchange foundation, indicating that it properly describes nondynamical correlation in transition-metal–ligand bonds.

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