๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

The mechanism of reactions of phosphorus-containing molecules with chloral: Density functional theory calculations

โœ Scribed by R. M. Aminova; L. I. Savostina


Book ID
111472417
Publisher
Pleiades Publishing
Year
2008
Tongue
English
Weight
203 KB
Volume
2
Category
Article
ISSN
1990-7931

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Density functional calculations with con
โœ Stefan Grimme ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 710 KB

Configuration interaction (CI) calculations restricted to single excitations with respect to a closed-shell ground state determinant have been performed using modified CI-Hamiltonian matrix elements. Shifted molecular-orbital (MO) eigenvalues from Kohn-Sham density functional theory (DVI') are used

Calculation of bond dissociation energie
โœ Branko S. Jursic; Robin M. Martin ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 475 KB ๐Ÿ‘ 2 views

Two ab initio (ROHF and MPZ), one local (SVWN), four hybrid (BHandH, BHandHLYP, Becke3LYP, and Becke3P86), and two nonlocal (BLYP and BP86) density functional theory (DFT) methods are used for calculating the dissociation energies of molecules that contain H-0, 0-0 and 0-C bonds. The sensitivity to