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software version 7.7  (TURBOMOLE GmbH)

 
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    TURBOMOLE GmbH software version 7.7
    Software Version 7.7, supplied by TURBOMOLE GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/software+version+7%2E7/software+version+7+0/pm39683764-183-24-24
    Average 90 stars, based on 1 article reviews
    software version 7.7 - by Bioz Stars, 2026-11
    90/100 stars

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    other:

    Article Title: Unconventional C-Hlg···H-C (Hlg = Cl, Br, and I) Interactions Involving Organic Halides: A Theoretical Study.
    Article Snippet: All these calculations (MEP, NBO, EDA, QTAIM, and NCIplot) were performed using the optimized geometries at the RI-MP2/aug-cc-pVQZ level of theory taken from the TURBOMOLE software Version 7.7.

    Article Title: Protonation of Homocitrate and the E 1 State of Fe-Nitrogenase Studied by QM/MM Calculations.
    Article Snippet: The QM calculations for QM/MM were performed using the Turbomole software (version 7.7).44 We employed four density functional theory (DFT) methods, TPSSh,45 r2SCAN,46 B3LYP,47−49 and TPSS.31 The former two were selected because they have been shown to give the best structures for nitrogenase models.50 B3LYP gave the best results in two recent calibration studies on simple nitrogenase model systems with one or two Fe ions,51,52 whereas TPSS has been used in most of our previous studies.23,53,54 The https://doi.org/10.1021/acs.inorgchem.3c02329 Inorg.

    Article Title: Protonation of Homocitrate and the E 1 State of Fe-Nitrogenase Studied by QM/MM Calculations
    Article Snippet: The QM calculations for QM/MM were performed using the Turbomole software (version 7.7).



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