Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Diffuse functions, effect anion geometries

Diffuse functions have very little effect on the optimized structure of methanol but do significantly affect the bond angles in negatively charged methoxide anion. We can conclude that they are required to produce an accurate structure for the anion by comparing the two calculated geometries to that predicted by Hartree-Fock theory at a very large basis set (which should eliminate basis set effects). [Pg.100]


See other pages where Diffuse functions, effect anion geometries is mentioned: [Pg.82]    [Pg.3]    [Pg.91]    [Pg.1363]    [Pg.179]    [Pg.397]    [Pg.105]    [Pg.526]    [Pg.528]    [Pg.7]    [Pg.120]    [Pg.82]    [Pg.541]    [Pg.466]    [Pg.530]   
See also in sourсe #XX -- [ Pg.166 ]




SEARCH



Anion diffusion

Anion effects

Anion function

Anion functionalized

Anions anion effect

Diffuse functions

Diffuse functions, effect

Diffusion anionic

Diffusion effective

Diffusion effects diffusivity

Effective diffusivities

Effective diffusivity

Effective functionality

Effects function

© 2024 chempedia.info