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Wiszowska, Natalia; Rogoża, Natalia; Sikorska, Celina, 2025, "The CCSD/6-311+G(3df)//MP2/6-311+G(3df) results for boron-based superalkali clusters and corresponding cationic and anionic equilibrium geometries.", https://doi.org/10.18150/X1CUB3, RepOD, V1
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The Gaussian output files containing relaxed structures of BAe3 (Ae=Be, Mg, Ca, Sr, Ba) superalkali clusters and corresponding anionic and cationic equilibrium geometries. The structures have been relaxed at the Moller-Plesset (MP2) perturbational method with the Pople split-valence basis sets of triple zeta quality, 6-311+G(3df). The output files contain the final energies of the MP2/6-311+G(3df) optimized neutral and ionic BAe3 (Ae=Be, Mg, Ca, Sr, Ba) equilibrium geometries obtained at the coupled cluster method (CCSD) and using the 6-311+G(3df) basis set for the MP2/6-311+G(3df) corresponding neutral and ionic BAe3 (Ae=Be, Mg, Ca, Sr, Ba) equilibrium geometries, i.e. the CCSD/6-311+G(3df)//MP2/6-311+G(3df) energies.
intercluster compounds, superatomic solids, building-blocks, ionization, activation, stability, molecules, Double-Rydberg anions, cations, CO2, electron affinity, dipole moment, superalkali, superhalogen, computational chemistry, reducing agents, ab initio calculations, QSPR modeling, catalyst
Wiszowska N, Rogoża N, Sikorska C. Tunable reducibility of alkaline earth metal clusters for carbon dioxide and nitrogen molecules activation: a QM-QSPR study. Phys Chem Chem Phys (2025): DOI: . https://doi.org/10.1039/D5CP02913A doi: 10.1039/D5CP02913A
CC BY - Creative Commons Attribution 4.0
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