Search

Theoretical and Computational Chemistry

Working Paper

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

Asim Najibi, Marcos Casanova Paez, Lars Goerigk

Version 1 posted 23 March 2021

578

Downloads

Theoretical and Computational Chemistry

Working Paper

Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set

Dominique Wappett, Lars Goerigk

Version 2 posted 25 September 2023

461

Downloads

Theoretical and Computational Chemistry

Working Paper

A Guide to Benchmarking Enzymatically Catalysed Reactions: The Importance of Accurate Reference Energies and the Chemical Environment

Dominique A. Wappett, Lars Goerigk

Version 1 posted 17 December 2020

427

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Assessing recent time-dependent double-hybrid density functionals on doublet-doublet excitations

Joshua Van Dijk, Marcos Casanova-Paez, Lars Goerigk

Version 2 posted 12 April 2022

264

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

DFT-D4 Counterparts of Leading Meta-GGA and Hybrid Density Functionals for Energetics and Geometries

Asim Najibi, LARS GOERIGK

Version 2 posted 11 August 2020

1,266

Downloads

Theoretical and Computational Chemistry

Working Paper

Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet-Singlet and Singlet-Triplet Excitation Energies

Marcos Casanova Paez, Lars Goerigk

Version 2 posted 06 July 2021

970

Downloads

Theoretical and Computational Chemistry

Working Paper

How do spin-scaled double hybrids designed for excitation energies perform for noncovalent excited-state interactions? An investigation on aromatic excimer models

Amy C. Hancock, Erica Giudici, Lars Goerigk

Version 2 posted 08 March 2024

163

Downloads

Theoretical and Computational Chemistry

Working Paper

Exploring CPS-extrapolated DLPNO-CCSD(T1) reference values for benchmarking DFT methods on enzymatically catalyzed reactions

Dominique Wappett, Lars Goerigk

Version 3 posted 28 November 2023

379

Downloads

1

Citations

Inorganic Chemistry

Working Paper

Putting the Squeeze on Valence Tautomerism in Cobalt-Dioxolene Complexes

Stephen Moggach, Aston Summers, Zahra Zahir, Moya Hay, Gemma Turner, Alan Riboldi-Tunnicliffe, Rachel Williamson, Stephanie Boer, Lars Goerigk, Colette Boskovic

Version 1 posted 08 May 2024

156

Downloads

Theoretical and Computational Chemistry

Working Paper

The CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?

Nisha Mehta, Thomas Fellowes, JONATHAN WHITE, Lars Goerigk

Version 2 posted 16 March 2021

886

Downloads

Refine Search

12 results in Lars Goerigk in Authors: Lars Goerigk

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

Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set

A Guide to Benchmarking Enzymatically Catalysed Reactions: The Importance of Accurate Reference Energies and the Chemical Environment

Assessing recent time-dependent double-hybrid density functionals on doublet-doublet excitations

DFT-D4 Counterparts of Leading Meta-GGA and Hybrid Density Functionals for Energetics and Geometries

Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet-Singlet and Singlet-Triplet Excitation Energies

How do spin-scaled double hybrids designed for excitation energies perform for noncovalent excited-state interactions? An investigation on aromatic excimer models

Exploring CPS-extrapolated DLPNO-CCSD(T1) reference values for benchmarking DFT methods on enzymatically catalyzed reactions

Putting the Squeeze on Valence Tautomerism in Cobalt-Dioxolene Complexes

The CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?

12 results in Authors: Lars Goerigk