Microsolvation of aminoethanol: a study using DFT combined with QTAIM

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

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Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

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Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18

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Accurate description of van der Waals complexes by density functional theory including empirical corrections

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