What Dominates the Error in the CaO Diatomic Bond Energy Predicted by Various Approximate Exchange–Correlation Functionals?

Document Details

Document Type
Pub Defense Publication
Publication Date
May 21, 2014
Source ID
10.1021/ct5000814

Entities

People

  • Donald Truhlar
  • Haoyu Yu

Organizations

  • Air Force Office of Scientific Research
  • University of Minnesota