Hydride Affinities for Main-Group Hydride Reductants: Assessment of Density Functionals and Trends in Reactivities

2021 ◽  
Vol 125 (3) ◽  
pp. 835-842
Author(s):  
Bun Chan ◽  
Ying Luo ◽  
Masanari Kimura
Keyword(s):  
Main Group ◽  
Density Functionals

scholarly journals A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

2017 ◽  
Vol 19 (48) ◽  
pp. 32184-32215 ◽  
Author(s):  
Lars Goerigk ◽  
Andreas Hansen ◽  
Christoph Bauer ◽  
Stephan Ehrlich ◽  
Asim Najibi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Main Group ◽  
Density Functionals ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Benchmark Database ◽  
Electronic Structure Methods

We present the updated and extended GMTKN55 benchmark database for more accurate and extensive energetic evaluation of density functionals and other electronic structure methods with detailed guidelines for method users.

scholarly journals An Analysis of Recent BLYP and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics and Noncovalent Interactions

2021 ◽  
Author(s):  
Asim Najibi ◽  
Marcos Casanova Paez ◽  
Lars Goerigk
Keyword(s):  
Ground State ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Main Group ◽  
Density Functionals ◽  
Excitation Energies ◽  
Third Order ◽  
Semi Empirical ◽  
Hybrid Density Functional ◽  
Electronic Ground

<div> <div> <div> <p>We investigate the effects of range separation of the exchange energy on electronic ground-state properties for recently published double-hybrid density functionals (DHDFs) with the extensive GMTKN55 database for general main-group thermochemistry, kinetics and noncovalent interactions. We include the semi-empirical range-separated DHDFs ωB2PLYP and ωB2GP-PLYP developed by our group for excitation energies, together with their ground-state-parametrized variants, which we denote herein as ωB2PLYP18 and ωB2GP-PLYP18. We also include the non-empirical range-separated DHDFs RSX-0DH and RSX-QIDH. For all six DHDFs, damping parameters for the DFT-D3 dispersion correction (and for its DFT-D4 variant) are presented. We comment on when the range-separated functionals can be more beneficial than their global counterparts, and conclude that range separation alone is no guarantee for overall improved results. We observe that the BLYP-based functionals generally outperform the PBE-based functionals. We finally note that the best-performing double-hybrid density functionals for GMTKN55 are still the semi-empirical range-separated double hybrids ωDSD3-PBEP86-D4 and ωDSD72-PBEP86-D4, the former of which includes a third-order perturbative correlation term in addition to the more conventional second- order perturbation that DHDFs are based upon.</p> </div> </div> </div>

Delocalization errors in density functionals and implications for main-group thermochemistry

2008 ◽  
Vol 129 (20) ◽  
pp. 204112 ◽  
Author(s):  
Erin R. Johnson ◽  
Paula Mori-Sánchez ◽  
Aron J. Cohen ◽  
Weitao Yang
Keyword(s):  
Main Group ◽  
Density Functionals

scholarly journals An Analysis of Recent BLYP and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics and Noncovalent Interactions

2021 ◽  
Author(s):  
Asim Najibi ◽  
Marcos Casanova Paez ◽  
Lars Goerigk
Keyword(s):  
Ground State ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Main Group ◽  
Density Functionals ◽  
Excitation Energies ◽  
Third Order ◽  
Semi Empirical ◽  
Hybrid Density Functional ◽  
Electronic Ground

<div> <div> <div> <p>We investigate the effects of range separation of the exchange energy on electronic ground-state properties for recently published double-hybrid density functionals (DHDFs) with the extensive GMTKN55 database for general main-group thermochemistry, kinetics and noncovalent interactions. We include the semi-empirical range-separated DHDFs ωB2PLYP and ωB2GP-PLYP developed by our group for excitation energies, together with their ground-state-parametrized variants, which we denote herein as ωB2PLYP18 and ωB2GP-PLYP18. We also include the non-empirical range-separated DHDFs RSX-0DH and RSX-QIDH. For all six DHDFs, damping parameters for the DFT-D3 dispersion correction (and for its DFT-D4 variant) are presented. We comment on when the range-separated functionals can be more beneficial than their global counterparts, and conclude that range separation alone is no guarantee for overall improved results. We observe that the BLYP-based functionals generally outperform the PBE-based functionals. We finally note that the best-performing double-hybrid density functionals for GMTKN55 are still the semi-empirical range-separated double hybrids ωDSD3-PBEP86-D4 and ωDSD72-PBEP86-D4, the former of which includes a third-order perturbative correlation term in addition to the more conventional second- order perturbation that DHDFs are based upon.</p> </div> </div> </div>

Sign in / Sign up

Export Citation Format

Share Document