A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions.

By Lars Goerigk, Stefan Grimme. Physical Chemistry, Chemical Physics - PCCP, 2011

1,754 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Organic Chemistry, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/6308077c24c780d5fa6c1d33deef782eefd6cd76

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Roberto Peverati
2. Donald G. Truhlar
3. Stefan Grimme
4. M. Head‐Gordon
5. Yan Zhao
6. Narbe Mardirossian
7. Lars Goerigk
8. Robert O. Jones

In Organic Chemistry

1. Roberto Peverati
2. Donald G. Truhlar
3. Yan Zhao
4. Stefan Grimme

In Physical and Theoretical Chemistry

1. Roberto Peverati
2. Donald G. Truhlar
3. Yan Zhao
4. Stefan Grimme

Citations in the corpus

• QUESTDB: A database of highly accurate excitation energies for the electronic structure community (2020, neutral): “[58] Goerigk L, Grimme S.”
• Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics (2012, background): “Based on the GMTKN30 database, Goerigk & Grimme [87] found ‘no statistical correlation between a functional’s accuracy for atomization energies and the performance for chemically more relevant reaction energies’.”