Jan M. L. Martin

most citedAssessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields

72 citations · 144 across the 3 of their papers we have counts for

collaborators

3 papers

physics.chem-ph2005★ 56 cited

Heats of formation of perchloric acid, HClO $_{4}$ , and perchloric anhydride, Cl $_{2}$ O $_{7}$ . Probing the limits of W1 and W2 theory

Jan M. L. Martin

The heats of formation of HClO $_{4}$ and Cl $_{2}$ O $_{7}$ have been determined to chemical accuracy for the first time by means of W1 and W2 theory. These molecules exhibit particularly s…

physics.chem-ph2005★ 16 cited

Anharmonic force fields of perchloric acid, HClO $_{4}$ , and perchloric anhydride, Cl $_{2}$ O $_{7}$ . An extreme case of inner polarization

A. Daniel Boese, Jan M. L. Martin

DFT (density functional theory) anharmonic force fields with basis sets near the Kohn-Sham limit have been obtained for perchloric acid, HClO $_{4}$ , and perchloric anhydride, Cl $_{2}$ O…

physics.chem-ph2005★ 72 cited

Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields

A. Daniel Boese, Wim Klopper, Jan M. L. Martin

In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force f…

Heats of formation of perchloric acid, HClO4​, and perchloric anhydride, Cl2​O7​. Probing the limits of W1 and W2 theory

Anharmonic force fields of perchloric acid, HClO4​, and perchloric anhydride, Cl2​O7​. An extreme case of inner polarization

Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields

Heats of formation of perchloric acid, HClO $_{4}$ , and perchloric anhydride, Cl $_{2}$ O $_{7}$ . Probing the limits of W1 and W2 theory

Anharmonic force fields of perchloric acid, HClO $_{4}$ , and perchloric anhydride, Cl $_{2}$ O $_{7}$ . An extreme case of inner polarization