An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases

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Torrent Sucarrat, Miquel
orcId Luis Luis, Josep Maria​ researcherId Luis Luis, Josep Maria​ scopusId Luis Luis, Josep Maria​ ​
Luis Luis, Josep Maria
orcId Duran i Portas, Miquel​ researcherId Duran i Portas, Miquel​ scopusId Duran i Portas, Miquel​ ​
Duran i Portas, Miquel
orcId Solà i Puig, Miquel​ researcherId Solà i Puig, Miquel​ scopusId Solà i Puig, Miquel​ ​
Solà i Puig, Miquel
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A simplified model of the hardness kernel has been evaluated for the calculation of the global hardness in a series of Lewis acids and bases using the MP2 method. It is found that this simple model yields the appropriate ordering of the molecules according to their hardness values when compared to experimental available results ​
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