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Reply to Comment on "Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why Unpolarized Basis Sets and the Polarized 6-311G Family Should Be Avoided".

Samuel J PitmanAlicia K EvansRobbie T IrelandFelix LempriereLaura K McKemmish
Published in: The journal of physical chemistry. A (2024)
Keyphrases
  • density functional theory
  • molecular dynamics
  • molecular dynamics simulations