Accession Number:

ADA516111

Title:

A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry (PREPRINT)

Descriptive Note:

Journal article

Corporate Author:

MINNESOTA UNIV MINNEAPOLIS DEPT OF CHEMISTRY

Personal Author(s):

• Zhao, Yan
• Truhlar, Donald G.

Report Date:

2006-11-03

Pagination or Media Count:

4.0

Abstract:

It has recently been pointed out that current density functionals are inaccurate for computing stereoelectronic effects and energy differences of isomerization reactions and isodesmic reactions involving alkanes this has been interpreted as an incorrect prediction of medium-range correlation energies. This letter shows that the recently published M05-2X functional has good accuracy for all three of the recently highlighted problems, and it should be useful for a wide variety of problems in organic chemistry.

Descriptors:

• *CHEMICAL REACTIONS
• *DENSITY FUNCTIONAL THEORY
• ALKANES
• ISOMERIZATION
• ORGANIC CHEMISTRY
• ACCURACY
• INTERACTIONS
• ISOMERS

Subject Categories:

• Organic Chemistry
• Physical Chemistry
• Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE