|
|
Article: Reports outline chemical theory and computation research from Hewlett-Packard.
- Article from:
- Chemicals & Chemistry
- Article date:
- November 13, 2009
CopyrightCOPYRIGHT 2009 NewsRX. This material is published under license from the publisher through the Gale Group, Farmington Hills, Michigan. All inquiries regarding rights should be directed to the Gale Group. (Hide copyright information)
|
According to recent research from the United States, "We present benchmark energetic data for the HCOOH center dot center dot center dot benzene complexes. The benchmark data were determined by a composite approach based on CCSD(T) calculations."
"Final binding energies (kcal/mol) are in the range of 1.6-4.8 kcal/mol, and they were used as reference data to test density functionals in the literature. Among the tested local density functionals without empirical dispersion corrections, M06-L is the best performing functional, and M06-L6-31+G(d,p) gives a mean unsigned error (MUE) of only 0.15 kcal/mol. PBEsol and SOGGA also show promising performance. The best ...