𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations

✍ Scribed by Pitoňák, M.; Neogrády, P.; R̆ezáč, J.; Jurečka, P.; Urban, M.; Hobza, P.


Book ID
121720870
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
273 KB
Volume
4
Category
Article
ISSN
1549-9618

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


The harmonic force field of benzene calc
✍ Attila Bérces; Tom Ziegler 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 541 KB

Density functional (DF) calculations have been carried out on the in-plane harmonic frequencies and valence force field of benzene. The calculated force constants are in excellent qualitative agreement with previous scaled ab initio forcefields. Harmonic frequencies are predicted with an average dev