The role of exchange in systematic DFT errors for some organic reactions.
Phys Chem Chem Phys
; 11(8): 1138-42, 2009 Feb 28.
Article
en En
| MEDLINE
| ID: mdl-19209354
Serious (up to 87 kJ mol(-1)) systematic DFT errors in a series of isodesmic reactions are found to be due to the DFT exchange component, and can be largely corrected by substitution of the DFT exchange energy with the Fock exchange energy.
Texto completo:
1
Bases de datos:
MEDLINE
Asunto principal:
Teoría Cuántica
/
Química Orgánica
/
Modelos Químicos
Idioma:
En
Revista:
Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
/
QUIMICA
Año:
2009
Tipo del documento:
Article
País de afiliación:
Australia