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Computational
Chemistry
Activities with Avogadro and ORCA
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Data Supporting GoodVibes: automated thermochemistry for heterogeneous
computational
chemistry
data
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Data Supporting GoodVibes: automated thermochemistry for heterogeneous
computational
chemistry
data
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Data Supporting GoodVibes: automated thermochemistry for heterogeneous
computational
chemistry
data
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Toluene PBE0 dataset (1000 points)
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Toluene PBE0 dataset (1000 points)
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Toluene PBE0 dataset (1000 points)
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Research Data for "TheoDORE: a Toolbox for a Detailed and Automated Analysis of...
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Research Data for "TheoDORE: a Toolbox for a Detailed and Automated Analysis of...
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Research Data for "TheoDORE: a Toolbox for a Detailed and Automated Analysis of...
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S66x8 noncovalent interactions revisited: new benchmark and performance of compo...
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Nanoconfinement Effects and Interfacial Reaction Pathways for Docking CO2 in Nat...
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Examination of the hydrophobicity of the LOV (Light-Oxygen-Voltage) protein active site, using
computational
chemistry
and Raman spectroscopy
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Computational Studies of Interactions Between Vanadyl, Uranyl, and Thorium Aqua...
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Heterobiaryl synthesis by contractive C–C coupling via P(V) intermediates
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Heterobiaryl Synthesis By Contractive C–C Coupling Via P(V) Intermediates
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Heterobiaryl Synthesis By Contractive C–C Coupling Via P(V) Intermediates
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grimme-lab/xtb: xtb version 6.5.1
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grimme-lab/xtb: xtb version 6.5.0
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Wailord: Parsers and Reproducibility for Quantum Chemistry
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