𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies

✍ Scribed by Smith, Daniel G. A.; Jankowski, Piotr; Slawik, Michał; Witek, Henryk A.; Patkowski, Konrad


Book ID
124160788
Publisher
American Chemical Society
Year
2014
Tongue
English
Weight
738 KB
Volume
10
Category
Article
ISSN
1549-9618

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


The sensitivity of B3LYP atomization ene
✍ Charles W. Bauschlicher Jr.; Harry Partridge 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 752 KB

The atomization energies of the 55 G2 molecules are computed using the B3LYP approach with a variety of basis sets. The 6-3 11 +G( 3df) basis set is found to yield superior results to those obtained using the augumented-correlation-consistent valence-polarized triple-zeta set. The atomization energy