The HPC2N molecule

Geometric structure for the HPC2N molecule is calculated with Density Functional Theory (DFT) using the bly3p E_ex functional. Using Hartree-Fock with MP2 gives the same structure. It is semi-stable, with a binding energy for the molecule of 15eV.

Courtesy of Sven Öberg, Luleå University of Technology (LTU).