P450 review

Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes

Sason Shaik, et al., Chem. Rev., 2005, 105 (6), pp 2279?2328

Density Functional Studies on Isomerization of Prostaglandin?H2 to Prostacyclin Catalyzed by Cytochrome P450

Tetsuya K. Yanai,  Seiji Mori Prof. Dr., 

Chemistry-A European Journal

Volume 15, Issue 17, pages 4464?4473, April 20, 2009

B3LYPはhigh spin stateを安定化しすぎるのでB3LYP*というのがあるらしい。