On the performance of local, semilocal, and nonlocal exchange-correlation functionals on transition metal molecules

2007 ◽  
Vol 126 (22) ◽  
pp. 224105 ◽  
Author(s):  
A. Ramírez-Solís
Keyword(s):  
Transition Metal ◽  
Exchange Correlation ◽  
Transition Metal Molecules

Evaluating Transition Metal Barrier Heights with the Latest DFT Exchange–Correlation Functionals – the MOBH35 Benchmark Dataset

2019 ◽  
Author(s):  
Mark Iron ◽  
Trevor Janes
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Computational Cost ◽  
Basis Set ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Barrier Heights ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Hybrid Functionals

A new database of transition metal reaction barrier heights – MOBH35 – is presented. Benchmark energies (forward and reverse barriers and reaction energy) are calculated using DLPNO-CCSD(T) extrapolated to the complete basis set limit using a Weizmann1-like scheme. Using these benchmark energies, the performance of a wide selection of density functional theory (DFT) exchange–correlation functionals, including the latest from the Truhlar and Head-Gordon groups, is evaluated. It was found, using the def2-TZVPP basis set, that the ωB97M-V (MAD 1.8 kcal/mol), ωB97X-V (MAD 2.1 kcal/mol) and SCAN0 (MAD 2.1 kcal/mol) hybrid functionals are recommended. The double-hybrid functionals PWPB95 (MAD 1.6 kcal/mol) and B2K-PLYP (MAD 1.8 kcal/mol) did perform slightly better but this has to be balanced by their increased computational cost.

Manganese-centered tubular boron cluster – MnB16−: A new class of transition-metal molecules

2016 ◽  
Vol 144 (15) ◽  
pp. 154310 ◽  
Author(s):  
Tian Jian ◽  
Wan-Lu Li ◽  
Ivan A. Popov ◽  
Gary V. Lopez ◽  
Xin Chen ◽  
...  
Keyword(s):  
Transition Metal ◽  
Boron Cluster ◽  
New Class ◽  
Transition Metal Molecules

Assessing cathode property prediction via exchange-correlation functionals with and without long-range dispersion corrections

2021 ◽  
Author(s):  
Olivia Long ◽  
Gopalakrishnan Sai Gautam ◽  
Emily Ann Carter
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Lithium Ion Batteries ◽  
Long Range ◽  
Transition Metal Oxides ◽  
Lithium Ion ◽  
Band Gaps ◽  
Property Prediction ◽  
Exchange Correlation

We benchmark calculated interlayer spacings, average topotactic voltages, thermodynamic stabilities, and band gaps in layered lithium transition-metal oxides (TMOs) and their de-lithiated counterparts, which are used in lithium-ion batteries as...

Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules

2014 ◽  
Vol 10 (9) ◽  
pp. 3934-3943 ◽  
Author(s):  
Sabine Körbel ◽  
Paul Boulanger ◽  
Ivan Duchemin ◽  
Xavier Blase ◽  
Miguel A. L. Marques ◽  
...  
Keyword(s):  
Transition Metal ◽  
Many Body ◽  
Transition Metal Molecules
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