title: The role of exchange in systematic DFT errors for some organic reactions.
abstract: 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.
authors.affiliation: Research School of Chemistry, Australian National University, Canberra, Australia. dbrittain@rsc.anu.edu.au
authors.forename: David R B
authors.initials: DR
authors.lastname: Brittain
authors.forename: Ching Yeh
authors.initials: CY
authors.lastname: Lin
authors.forename: Andrew T B
authors.initials: AT
authors.lastname: Gilbert
authors.forename: Ekaterina I
authors.initials: EI
authors.lastname: Izgorodina
authors.forename: Peter M W
authors.initials: PM
authors.lastname: Gill
authors.forename: Michelle L
authors.initials: ML
authors.lastname: Coote
mesh_terms: D002625:Chemistry, Organic / Q000379:methods*; D003198:Computer Simulation; D008956:Models, Chemical; D011789:Quantum Theory