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February 12, 2026Physical Chemistry Chemical Physics2 citations

High-quality quantum chemical data for spin state determination in transition-metal complexes

MDMandira DeyARAnuj Kumar RayVAVic Austen

Key Points

  • The research aims to create a comprehensive quantum chemical dataset for accurate spin state determination in transition-metal complexes.
  • Developed a dataset employing various levels of quantum chemical theory.
  • Utilized CASPT2 and CCSD(T) methods for high-level calculations.
  • Focused on transition-metal complexes to evaluate spin states.
  • Demonstrated the effectiveness of the high-level quantum chemical data in determining spin states.
  • Provided a basis for improved computational predictions and classifications of transition-metal complexes.

Abstract

We have developed a high-level quantum chemical dataset for spin state determination in transition-metal complexes. In this dataset, we have used varied levels of theory with a combined CASPT2/CCSD(T) level...

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Cite This Study

Dey et al. (2026) studied this question.

synapsesocial.com/papers/698d6e5a5be6419ac0d5409chttps://doi.org/10.1039/d5cp03964a
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Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

  1. 1Automated Prediction of Ground State Spin for Transition Metal Complexes2024
  2. 2Performance of Quantum Chemistry Methods for Benchmark Set of Spin–State Energetics Derived from Experimental Data of 17 Transition Metal Complexes (SSE17)2024
  3. 3Improving the Accuracy in the Prediction of Transition-Metal Spin-State Energetics Using a Robust Variation-Based Approach: Density Functional Theory, CASPT2 and MC-PDFT Applied to the Case Study of Tris-Diimine Fe(II) Complexes2024 · 2 citations
  4. 4Spin–State Energetics for Hydride and Helium Models of Transition Metal Complexes: A Benchmark Study of Wave Function Quantum Chemistry Methods2024
  5. 5BOS-TMC Data Set:DFT Properties of 159k ExperimentallyCharacterized Transition Metal Complexes Spanning Multiple Chargeand Spin States2026