๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Density functional theory and ab initio study of oxywater isomerization into hydrogen peroxide

โœ Scribed by Branko S. Jursic


Book ID
114142551
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
658 KB
Volume
417
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Ab initio and density functional theory
โœ Branko S. Jursic ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 384 KB

The HF, MP2, QCISD(T), G1, G2, and G2MP2 ab initio and twenty-two density functional theory (DFT) methods were used to perform the computational studies of the syn-and cis-diazene transformation into trans-diazene. In all calculations the Gaussian type 6-311 + G(2d,2p) basis set was used. The DFT co