How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?

2014 ◽  
Vol 10 (3) ◽  
pp. 968-980 ◽  
Author(s):  
Lars Goerigk
Keyword(s):  
Dispersion Effects ◽  
London Dispersion

scholarly journals London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study

2019 ◽  
Vol 21 (22) ◽  
pp. 11569-11577 ◽  
Author(s):  
Qing Lu ◽  
Frank Neese ◽  
Giovanni Bistoni
Keyword(s):  
Coupled Cluster ◽  
Local Energy ◽  
Energy Decomposition ◽  
Dispersion Effects ◽  
London Dispersion

The coupled-cluster-based local energy decomposition (LED) analysis is used to elucidate the nature of the TM–alkane interaction in alkane σ-complexes.

Understanding and Quantifying London Dispersion Effects in Organometallic Complexes

2018 ◽  
Vol 52 (1) ◽  
pp. 258-266 ◽  
Author(s):  
Markus Bursch ◽  
Eike Caldeweyher ◽  
Andreas Hansen ◽  
Hagen Neugebauer ◽  
Sebastian Ehlert ◽  
...  
Keyword(s):  
Organometallic Complexes ◽  
Dispersion Effects ◽  
London Dispersion
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