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  • Quasirelativistic potential energy curves of NaRb dimer
    Dane Badawcze
    open access

    This data presents potential energy curves of NaRb dimer, that include spin-orbit interaction, in Hund's case (c). Calculated using Born-Oppenheimer approximation with relativistic effects included via large spin-orbit effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron...

  • Molecular geometry of hexachlorobenzene
    Dane Badawcze
    open access

    Presented data shows molecular geometry of the ground singlet state of hexachlorobenzene and hexachlorobenzene with potassium atom in 10 angstrom distance. The geometry was obtained via MP2 and CCSD calculations using balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.

  • Potential energy curves of LiCs dimer
    Dane Badawcze
    open access

    This data presents potential energy curves of LiCs dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron correlation. Dataset consists of 22 potential...

  • Molecular geometry of phenylboronic acid
    Dane Badawcze
    open access

    Data presents molecular geometry of the ground singlet state of phenylboronic acid. The geometry was obtained via DFT calculations using Becke–Lee–Yang–Parr density functional (B3LYP) with the balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.

  • Potential energy curve, rovibrational energies and nuclear wave functions of 2 singlet Pi state in KLi dimer
    Dane Badawcze
    open access

    This data sets contains potential energy curve, energy levels and nuclear wave functions of rovibrational states of KLi dimer in 2 singlet Pi electronic state. Potential energy curve (PEC) for the electronic state was calculated in the Born-Oppenheimer approximation by the means of effective core potentials and MRCI method. Nuclear wave functions and...

  • Adiabatic potential energy curves of the 3, 4 and 5^1Σ^+ excited states of LiCs molecule
    Dane Badawcze
    open access

    Adiabatic potential energy curves of the 3, 4, and 5^1Σ^+ excited states have been calculated for the LiCs molecule. The results of three excited states of the symmetry Σ^+ have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons with atomic...

  • Potential energy curves of NaRb dimer
    Dane Badawcze
    open access

    This data presents potential energy curves of NaRb dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Core polarization potentials and MRCI method is used to describe electron correlation. Dataset consists of 18 potential energy curves of ground...