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