A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals-Reference-Cited by-同舟云学术

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

Published:2009-11-19 Issue:1 Volume:6 Page:107-126
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Goerigk Lars¹,Grimme Stefan¹

Affiliation:

1. Theoretische Organische Chemie, Organisch-Chemisches Institut, Universität Münster, Corrensstrasse 40 and NRW Graduate School of Chemistry, Universität Münster, Wilhelm-Klemm-Strasse 10, D-48149 Münster, Germany

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct900489g

Reference108 articles.

1. Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation

2. Assessment of Gaussian-3 and density functional theories for a larger experimental test set

3. Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies

4. Small Representative Benchmarks for Thermochemical Calculations

5. Assessment of Density Functionals for π Systems: Energy Differences between Cumulenes and Poly-ynes; Proton Affinities, Bond Length Alternation, and Torsional Potentials of Conjugated Polyenes; and Proton Affinities of Conjugated Shiff Bases

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