Search

Categories

Theoretical and Computational Chemistry

(3)

Published Date

Over 3 years

(3)

Keywords

benchmark methods

Authors

3 results in Keywords: benchmark methods

Theoretical and Computational Chemistry

The ANI-1ccx and ANI-1x Data Sets, Coupled-Cluster and Density Functional Theory Properties for Molecules

Justin S. Smith, Roman Zubatyuk, Benjamin T. Nebgen, Nicholas Lubbers, Kipton Barros, Adrian Roitberg, Olexandr Isayev, Sergei Tretiak

1,839

Downloads

Theoretical and Computational Chemistry

Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

Daniil Fedotov, Alexander C. Paul, Paolo Posocco, Fabrizio Santoro, Marco Garavelli, Henrik Koch, Sonia Coriani, Roberto Improta

355

Downloads

Theoretical and Computational Chemistry

A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules

Pierre-Francois Loos, Filippo Lipparini, Martial Boggio-Pasqua, Anthony Scemama, Denis Jacquemin

374

Downloads