Browsing by Subject "Non-covalent interactions"

Now showing items 1-2 of 2

Accurate binding energies of hydrogen, halogen, and dihydrogen bonded complexes and cation enhanced binding strengths

Neetha Mohan; Suresh, C H (Wiley-Blackwell, 2014)

Interaction energy (E-int) values of a variety of hydrogen, halogen, and dihydrogen bonded complexes in the weak, medium, and strong regimes have been computed using W1BD, MP2, M06L density functional theory, and hybrid ...
Which density functional is close to CCSD accuracy to describe Geometry and Interaction Energy of small noncovalent dimers? A benchmark study using Gaussian09

Remya, K; Suresh, C H (Wiley, 2013)

A benchmark study on all possible density functional theory (DFT) methods in Gaussian09 is done to locate functionals that agree well with CCSD/aug-cc-pVTZ geometry and Ave-CCSD(T)/(Q-T) interaction energy (Eint) for small ...

Now showing items 1-2 of 2

Search DSpace