Accurate pKa prediction in first-row hexaaqua transition metal complexes using the B3LYP-DBLOC method

Journal of Physical Chemistry B

Volumn 118, Issue 28, 2014, Pages 8008-8016

  Jerome, Steven V ^a   Hughes, Thomas F ^b   Friesner, Richard A ^a  

^a Columbia University ^*  (United States)

^b SCHRÖDINGER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; IONIZATION POTENTIAL; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

ACID DISSOCIATION CONSTANTS; ADJUSTABLE PARAMETERS; BASIS SET EFFECTS; FIRST ROW TRANSITION METALS; LOCALIZED ORBITALS; MEAN UNSIGNED ERRORS; ORGANIC SYSTEMS; PARAMETER ADJUSTMENTS;

METAL COMPLEXES;

EID: 84961976213     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp501086h     Document Type: Article

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