𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Density functional theory study of difluorovinylidene isomerization to difluoroacetylene

✍ Scribed by Branko S. Jursic


Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
141 KB
Volume
62
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


A Chemist's Guide to Density Functional
✍ Koch, Wolfram; Holthausen, Max C. πŸ“‚ Article πŸ“… 2001 πŸ› Wiley βš– 148 KB πŸ‘ 2 views

## The Basic Machinery of Density Functional Programs The preceding six chapters provided an overview of the theoretical background and current state of the art of modern approximate density functional theory. We now turn to the more practical problem of how the strategies developed so far can be

Density functional Gaussian-type orbital
✍ Jursic, Branko S. πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 418 KB πŸ‘ 1 views

The structures of two isomers, difluorodisulfane (FSSF) and thiothionylfluoride (SSF,), and the corresponding transition structure were generated with density functional theory (DFT) methods. Three groups of DFT methods were used: local (Local Spin Density Approximation, LSDA), nonlocal (local with

Gas-phase acidity of D-glucose. A densit
✍ Jean-Yves Salpin; Jeanine Tortajada πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 758 KB

## Abstract The gas‐phase acidity of D‐glucopyranose was studied by means of B3LYP calculations combined with 6–31G(d,p) or 6–31+G(d,p) standard basis sets. For each anomer, deprotonation of the various primary and secondary hydroxyl groups was considered. As in solution, the anomeric hydroxyl is f