✦ LIBER ✦

The effects of annulation on cyclobutadiene bond alternation: a comparative study of semiempirical and ab initio methods

✍ Scribed by Scott E. McKay; Paul Kiprof; Alan B. Brown

Book ID: 114142396
Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 475 KB
Volume: 368
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(96)90561-8

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Influence of solvation on the hydrogen b

Influence of solvation on the hydrogen bond in hydrogen malonate An ab initio and semiempirical study

✍ Janez Mavri; Dušan Hadži 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 488 KB

A theoretical study of the rotational is

A theoretical study of the rotational isomers of nitrosomethanol by semiempirical (AM1) and ab initio methods

✍ Derek Higgins; Colin Thomson 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 899 KB

The conformational potential energy surface as a function of the two internal torsion angles in C-nitrosomethanol has been obtained using the semiempirical AM1 method. Optimized geometries are reported for the local minima on this surface and also for the corresponding points on the HF/6-31G, 6-31G\

Charge transfer complexes studied by sem

Charge transfer complexes studied by semiempirical and ab initio methods: the effect of geometrical constraints on complex stability

✍ Daniel Kost; Marcel Frailich 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 808 KB

ChemInform Abstract: A Comparison of Sem

ChemInform Abstract: A Comparison of Semiempirical and ab initio Methods on the Hydrolysis of Phosphinates, Phosphonates, and Phosphates

✍ William E. White; J. B. Wright 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 25 KB 👁 2 views

A theoretical study of the reaction of m

A theoretical study of the reaction of methane with methyl radical using several different ab initio and semiempirical methods

✍ Rayez-Meaume, M. T.; Dannenberg, J. J.; Whitten, J. L. 📂 Article 📅 1978 🏛 American Chemical Society 🌐 English ⚖ 382 KB

A comparative study of semiempirical, ab

A comparative study of semiempirical, ab initio, and DFT methods in evaluating metal–ligand bond strength, proton affinity, and interactions between first and second shell ligands in Zn-biomimetic complexes

✍ Gilles Frison; Gilles Ohanessian 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 431 KB

## Abstract Although theoretical methods are now available which give very accurate results, often comparable to the experimental ones, modeling chemical or biological interesting systems often requires less demanding and less accurate theoretical methods, mainly due to computer limitations. Theref