Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods

2012 ◽  
Vol 8 (8) ◽  
pp. 2824-2834 ◽  
Author(s):  
Yan Zhao ◽  
Hou T. Ng ◽  
Roberto Peverati ◽  
Donald G. Truhlar
Keyword(s):  
Electronic Structure ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Benchmark Database ◽  
Electronic Structure Methods

Carbonyl compounds of Rh, Ir, and Mt: electronic structure, bonding and volatility

2020 ◽  
Vol 22 (33) ◽  
pp. 18681-18694
Author(s):  
M. Iliaš ◽  
V. Pershina
Keyword(s):  
Electronic Structure ◽  
Carbonyl Compounds ◽  
Relativistic Effects ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Relativistic Dft

First bond dissociation energies and other properties have been predicted for carbonyl compounds of group-9 elements including those of element 109, Mt, from relativistic DFT and CC calculations. A remarkable Λ-shape of the trends is observed, caused by strong relativistic effects on the valence AOs of Mt.

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