AIP Publishing
Browse
SI-nnm-5624.pdf (2.27 MB)

SI file

Download (2.27 MB)
dataset
posted on 2024-07-02, 11:56 authored by Angelo Giussani, Javier Segarra-Martí
Active space orbitals, examples of the employed OpenMolcas inputs, CASSCF(18,14) natural occupation numbers at the S1 minima for both the S0 and S1 states, CASSCF(14,11) and XMS-CASPT2(14,11) optimized S1 minima and S1/S0 MECIs, orbitals describing the S1-1(nAπ*) and T2-3(πOπ*) states, CASSCF(14,11) natural bond orders for the NO bonds at the optimized geometries for the S1 state, and Cartesian coordinates of all optimized geometries.

History

Usage metrics

    Journal of Chemical Physics

    Licence

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC