La2C2@D5(450)-C100: Calculated High Energy Gain in Encapsulation
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DOI: 10.3390/inorganics12070196
Abstract: The structure and energetics of the clusterfullerene La2C2@D5(450)-C100 are calculated at the B3LYP/6-31G*∼SDD level (including counterpoise correction for the basis set superposition error), and the observed features are confirmed. Its stability is explained by substantial… read more here.
Keywords: c100 calculated; la2c2 450; energy gain; 450 c100 ... See more keywords