Why the Standard B3LYP/6-31G*Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem
Holger Kruse, Lars Goerigk, Stefan Grimme
Journal of Organic Chemistry | AMER CHEMICAL SOC | Published : 2012
Awarded by German Academy of Science Leopoldina Fellowship Programme
L.G. is supported by a postdoctoral scholarship by the German Academy of Science Leopoldina Fellowship Programme under the grant number LPDS 2011-11.