๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Density functional theory and ab initio study of CH3NC and HNC isomerization

โœ Scribed by Branko S. Jursic

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
423 KB
Volume
256
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

Ab initio and density functional theory
Ab initio and density functional theory study of the diazene isomerization
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

Benzdiynes revisited: ab initio and dens
Benzdiynes revisited: ab initio and density functional theory
โœ Sundaram Arulmozhiraja; Tadatake Sato; Akira Yabe ๐Ÿ“‚ Article ๐Ÿ“… 2001 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 188 KB

## Abstract __Ab initio__ and density functional theory (DFT) studies were performed on three isomers of tetradehydrobenzene (benzdiynes). Four different density functionals (BPW91, BLYP, B3LYP, and B1LYP) and two higher levels of theory [QCISD and CCSD(T)] incorporating basis sets up to Dunning's

A Gaussian-2 ab initio study of isomeric
A Gaussian-2 ab initio study of isomeric CH3O2 and CH3O2+
โœ Yu-San Cheung; Wai-Kee Li ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 570 KB

By means of a geometry optimization at the MP2/6-3 lG(d) level, the CH302 radicals have been found to exist in five isomeric forms. In order of decreasing stabilities, they are: HO-CH-OH ( ) > 0-CH,-OH (2) > CH&-0 (3) > CH2-O-OH (4) > CHI OH-O (5). On the other hand, there are six CHpO$ isomers: HO-