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1985•Journal of Molecular Structure THEOCHEMRequires access

The performance of the various semi-empirical methods MNDO, MNDO PERTCI, CNDO/S, CNDO/S PERTCI, LNDO/S and LNDO/S PERTCI for the prediction of vertical ionization energies

Reinhard Schulz, Armin Schweig, Werner Zittlau

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Key concepts: MNDO, CNDO/2, Ionization, Ionization energy, Chemistry, Computational chemistry, Molecule, Atomic physics

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The performance of the various semi-empirical methods MNDO, MNDO PERTCI, CNDO/S, CNDO/S PERTCI, LNDO/S and LNDO/S PERTCI for the prediction of vertical ionization energies — Research Paper | ScholarLens