We present an accurate ab initio study of the structure and surface energy of the low-index (100), (111) and (110) diamond faces, by using the hybrid Hartree–Fock/density functional B3LYP Hamil
The spectroscopic and transition properties of strontium chloride (SrCl) is investigated based on a theoretical approach of ab initio quantum chemistry. The scalar relativistic and spin-orbit coupling
VizieR online Data Catalogue associated with article published in journal Astronomy & Astrophysics with title 'The millimeter-wave spectrum of methyl ketene and its astronomical search.' (bibcode:
Q-Chem 5 output files time-dependent density functional theory calculations for 23,619 small organic molecules. Each file corresponds to one molecule calculates the energies and oscillator strengths o
