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Accession Numbers for N1 Publication
Lisa McFadden, Victor Huber, and Lucas Moller
This is the supplemental information for a manuscript on sars-cov-2.
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Supporting Computational Data for Actinide Arene-Metalates: Ion Pairing Effects on the Electronic Structure of Unsupported Uranium–Arenide Sandwich Complexes
Rina Bhowmick, Pere Miro, and Bess Vlaisavljevich
This data is the raw data presented in the published work with DOI 10.1039/D1SC03275E. The compressed folder contains computational data from the DFT, CASSCF, CASPT2, RASSCF, AND RASPT2 calculations. This folder contains six sub folders name DFT-TURBOMOLE, DFT-ADF, CASSCF, CASPT2, RASSCF, and RASPT2.
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Supporting Computational Data for CASPT2 Molecular Geometries of Fe(II) Spin-Crossover Complexes
Brian Finney, Sabyasachi Roy Chowdhury, Clara Kirkvold, and Bess Vlaisavljevich
Cartesian coordinates for optimized geometries and outputs for CASPT2 optimizations for the work presented in this publication.
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Supporting Computational Data for Orbital Energy Mismatch Engenders High-Spin Ground States in Heterobimetallic Complexes.
Bess Vlaisavljevich and Brian Finney
Output files for the CASPT2 calculations.
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