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.
Hirao, Hajime
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
Publication Type: Comparative Study; Journal Article; Research Support, Non-U.S. Gov't
1520-5215
10.1021/jp2052807 doi
Carbon--chemistry
Chemistry, Physical--methods
Cobalt--chemistry
Electrons
Models, Chemical
Models, Molecular
Quantum Theory
Thermodynamics
Vitamin B 12--analogs & derivatives
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
Publication Type: Comparative Study; Journal Article; Research Support, Non-U.S. Gov't
1520-5215
10.1021/jp2052807 doi
Carbon--chemistry
Chemistry, Physical--methods
Cobalt--chemistry
Electrons
Models, Chemical
Models, Molecular
Quantum Theory
Thermodynamics
Vitamin B 12--analogs & derivatives