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oai:riuma.uma.es:10630/232552026-02-03T11:22:06Zcom_10630_2254col_10630_37953

00925njm 22002777a 4500 dc Algarra-González, Manuel author Soto-Martín, Juan author 2021-10-22 The electronic structure of nitrobenzene (C6H5NO2) has been studied by means of the complete active space self-consistent field (CASSCF) and multi-state second-order perturbation (MS-CASPT2) methods. To this end, an active space of 20 electrons distributed in 17 orbitals has been selected to construct the reference wave function. In this work, we have calculated the vertical excitation energies and the energy barrier for the dissociation of the molecule on the ground state into phenyl and nitrogen dioxide. After applying the corresponding vibrational corrections to the electronic energies, it is demonstrated that the MS-CASPT2//CASSCF values obtained in this work yield an excellent agreement between calculated and experimental data. In addition, other active spaces of lower size have been applied to the system in order to check the active space dependence in the results. J. Phys. Chem. A 125 (2021) 9431-9437 https://hdl.handle.net/10630/23255 10.1021/acs.jpca.1c04595 Disociación Estructura electrónica Electronic Structure of Nitrobenzene: A Benchmark Example of the Accuracy of the Multi-State CASPT2 Theory