✦ LIBER ✦

Ab initio and density functional study of azidoacetone

✍ Scribed by M.I. Catarino; B.J.Costa Cabral; M.L. Costa

Book ID: 114142516
Publisher: Elsevier Science
Year: 1997
Tongue: English
Weight: 610 KB
Volume: 397
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(97)00007-9

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Density functional and ab initio study o

Density functional and ab initio study of the free radical MgNC

✍ Martina Kieninger; Kenneth Irving; F. Rivas-Silva; Alejandro Palma; Oscar N. Ven 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 767 KB

Ab-initio density functional study of de

Ab-initio density functional study of defect-free and defective CdO

✍ R. Ferro; J. A. Rodríguez; M. Verstraete; V. Solomko; P. Bertrand 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 82 KB

Ab initio and density functional theory

Ab initio and density functional theory study of the diazene isomerization

✍ Branko S. Jursic 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 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

Ab-initio density-functional lattice-dyn

Ab-initio density-functional lattice-dynamics studies of ice

✍ Cote, A S; Morrison, I; Cui, X; Jenkins, S; Ross, D K 📂 Article 📅 2003 🏛 NRC Research Press 🌐 English ⚖ 326 KB

Density functional theory and ab initio

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

✍ Branko S. Jursic 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 423 KB

Benzdiynes revisited: ab initio and dens

Benzdiynes revisited: ab initio and density functional theory

✍ Sundaram Arulmozhiraja; Tadatake Sato; Akira Yabe 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 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