A new computational thermochemistry protocol denoted W3 theory in the KJ/mol accuracy range was discussed. Improved treatment of scalar relativistic effects and an approximate account for post-CCSD(T) correlation effects were the main improvements in the W3 theory comapred to the older W2 theory. It was observed that CCSD(T) imperfections in the core-valence correlation energy were the main hurdle to break the 0.1 kcal/mol barrier. It was also observed that iterative connected triple excitations (T3) effects almost decreasesd the molecular binding energies.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry