The Hartree–Fock (HF) energy is shown to be extrapolatable from subminimal, minimal, and
extended basis sets. Unprecedentedly, it can be reliably extrapolated to the complete basis …

Splitting of the ground state and some excited symmetric bending vibrational states due to
inversion tunneling in the H 3 C− anion and H 3 Si radical dot radical is analyzed by …

It has long been known that there is a fundamental difference in the electronic structures of
CH5–and SiH5–, two isoelectronic molecules. The former is a saddle point for the SN2 …

Adsorptions of small amide molecules, acetamide (AA) and N-methyl-acetamide (NMA) on
the surface of kaolinite are investigated in this study. The focus is on the basis set effects …

We seek correlation‐consistent diffuse‐augmented double‐zeta and triple‐zeta basis sets
that perform optimally in extrapolating the correlation energy to the one‐electron complete …