Hirao, Hajime <br/><br/>
Which DFT functional performs well in the calculation of methylcobalamin? Comparison of the B3LYP and BP86 functionals and evaluation of the impact of empirical dispersion correction.  [electronic resource] 

 -  The journal of physical chemistry. A  Aug 2011 
 - 9308-13 p.  digital 
<br/><br/> Publication Type: Comparative Study; Journal Article; Research Support, Non-U.S. Gov't 
<br/><br/><label>ISSN: </label>1520-5215 
<br/><br/><label>Standard No.: </label>10.1021/jp2052807  doi 
<br/><br/><label>Subjects--Topical Terms: </label><br/>Carbon--chemistry<br/>Chemistry, Physical--methods<br/>Cobalt--chemistry<br/>Electrons<br/>Models, Chemical<br/>Models, Molecular<br/>Quantum Theory<br/>Thermodynamics<br/>Vitamin B 12--analogs & derivatives