Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry

The relativistic-pseudopotential correlation consistent composite approach (rp-ccCA) was used to determine the enthalpy of formation (ΔH f) of 24 first row (3d) transition metal compounds. The rp-ccCA-derived ΔH f’s were compared to ΔH f’s previously obtained with an all-electron composite method fo...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2015-07, Vol.119 (26), p.6867-6874
Hauptverfasser:	Manivasagam, Sivabalan, Laury, Marie L, Wilson, Angela K
Format:	Artikel
Sprache:	eng
Schlagworte:	Calibration Computer Simulation Electrons Metals - chemistry Models, Chemical Thermodynamics Uncertainty
Online-Zugang:	Volltext
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