𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Performance of density functional theory methods to describe intramolecular hydrogen shifts

✍ Scribed by Nelly González-Rivas; Andrés Cedillo


Book ID
110644333
Publisher
Indian Academy of Sciences,Royal Society of Chemistry
Year
2005
Tongue
English
Weight
92 KB
Volume
117
Category
Article
ISSN
0253-4134

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Density functional theory study of vibra
✍ Xuefeng Zhou; Christine J.M. Wheeless; Ruifeng Liu 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 806 KB

Harmonic vibrational frequencies of several small organic molecules which were used to validate the scaled quantum mechanical (SQM) force field procedure of Pulay et al. were calculated using six popular density functional (DR) methods and compared with experimental results. The combination of Becke