๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Conformational analysis of 2-acetylcyclopentanone by the density functional and MP2 methods

โœ Scribed by Glazunov, V. P.; Berdyshev, D. V.; Novikov, V. L.


Book ID
121087178
Publisher
Springer
Year
2012
Tongue
English
Weight
299 KB
Volume
61
Category
Article
ISSN
1573-9171

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Density functional conformational analys
โœ Gรกbor I. Csonka; Imre G. Csizmadia ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 558 KB

Generalized gradient approximation density functional theory calculations at BP, B3P, BLYP and B3LYP levels coupled with a series of basis sets of increasing quality are presented for the six gauche conformers of 1,2-ethanediol. The results show that the extent of the correlation effects depends on

Gas-phase acidities: a comparison of den
โœ Brian J. Smith; Leo Radom ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 411 KB

A comparison of several methods for calculating gas-phase acidities is reported. Methods examined include density functional theory with the B-LYP, B-P86, B3-LYP and B3-P86 non-local functionals, second-order [MP2] and fourth-order [MP4] Moller-Plesset and fourth-order Feenberg [F4] theories, quadra

Vibrational analysis of TeCl4. II. A Har
โœ Attila Kovรกcs; Gรกbor I. Csonka ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 251 KB ๐Ÿ‘ 1 views

The geometry and vibrational spectrum of TeCl was calculated with 4 w ลฝ . various quantum chemical methods HartreeแސFock, second-order Mรธller-Plesset MP2 ลฝ . x and generalized gradient approximation density functional theory GGA-DFT . Five different basis-set combinations were tested: the relativisti