@article{1141e2d92f274c66a1ba5604ef496fe8,
title = "High level ab initio and DFT calculations of models of the catalytically active Ni-Fe hydrogenases",
abstract = "Multi-reference M{\o}ller-Plesset calculations of a model of the Ni-SI state of nickel-iron hydrogenase predict a singlet rather than a triplet state for this species, and show that it is better described with a BP86 rather than a B3LYP functional. {\textcopyright} the Owner Societies.",
keywords = "Electron spin, Simulation and Modeling, Spin state (high level ab initio and DFT calcns. of models of catalytically active Ni-Fe hydrogenases), hydrogenase nickel iron model spin",
author = "Prabha Jayapal and David Robinson and Mahesh Sundararajan and Hillier, {Ian H.} and McDouall, {Joseph J W}",
note = "CAN 148:579429 7-5 Enzymes Journal 1463-9076 written in English. 9027-05-8 (Nickel-iron hydrogenase); 228103-80-8 Role: BSU (Biological study, unclassified), PRP (Properties), BIOL (Biological study) (high level ab initio and DFT calcns. of models of catalytically active Ni-Fe hydrogenases)",
year = "2008",
doi = "10.1039/b719980e",
language = "English",
volume = "10",
pages = "1734--1738",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "13",
}