Evaluation of B3LYP, X3LYP, and M06-Class density functionals for predicting the binding energies of neutral, protonated, and deprotonated water clusters

Vyacheslav S. Bryantsev, Mamadou S. Diallo, Adri C.T. Van Duin, William A. Goddard

Research output: Contribution to journal › Article › peer-review

341 Scopus citations

Fingerprint

Dive into the research topics of 'Evaluation of B3LYP, X3LYP, and M06-Class density functionals for predicting the binding energies of neutral, protonated, and deprotonated water clusters'. Together they form a unique fingerprint.

Chemistry