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Inorganic Chemistry

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Organic Chemistry

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Theoretical and Computational Chemistry

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CASSCF optimizations

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3 results in Keywords: CASSCF optimizations

Theoretical and Computational Chemistry

Potential Energy Curves of Molecular Nitrogen for Singly and Doubly Ionized States with Core and Valence Holes

Debarati Bhattacharya, K. R. Shamasundar, Agapi Emmanouilidou

Version 2 posted 27 August 2021

1,117

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Organic Chemistry

Multiconfigurational Static and Dynamic Calculations Explain Tricyclo[4,2,0,02,5]octa-3,7-diene Photochemistry

Jingbai Li, Steven Lopez

Version 1 posted 01 June 2020

510

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Inorganic Chemistry

Modeling Magnetic Interactions in High-Valent Trinuclear [Mn(IV)3O4]^4+ Complexes Through Highly Compressed Multi-Configurational Wave Functions

Giovanni Li Manni

Version 1 posted 29 April 2021

382

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