TY  - GEN
AU  - Hirao,Hajime
TI  - 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
SN  - 1520-5215
PY  - 2011///1208
KW  - Carbon
KW  - chemistry
KW  - Chemistry, Physical
KW  - methods
KW  - Cobalt
KW  - Electrons
KW  - Models, Chemical
KW  - Models, Molecular
KW  - Quantum Theory
KW  - Thermodynamics
KW  - Vitamin B 12
KW  - analogs & derivatives
N1  - Publication Type: Comparative Study; Journal Article; Research Support, Non-U.S. Gov't
UR  - https://doi.org/10.1021/jp2052807
ER  -