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  • Columna1 E Kcal/mol Erel Boltzmann Daccumulative

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    Ulises Salazar
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    This document contains data from two calculations, labeled MC and HF-STO-3G. For each calculation, it lists the energy in kcal/mol, the relative energy compared to the lowest energy state, the Boltzmann factor, and the cumulative Boltzmann factor for two states or columns of data. The MC calculation shows state 1 to be more stable with a lower energy than state 2, while the HF-STO-3G calculation shows a smaller energy difference between its two states.

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    6aConformers

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    This document contains data from two calculations, labeled MC and HF-STO-3G. For each calculation, it lists the energy in kcal/mol, the relative energy compared to the lowest energy state, the Boltzmann factor, and the cumulative Boltzmann factor for two states or columns of data. The MC calculation shows state 1 to be more stable with a lower energy than state 2, while the HF-STO-3G calculation shows a smaller energy difference between its two states.

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    © All Rights Reserved
    Download as XLSX, PDF, TXT or read online from Scribd
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    11 views2 pages

    Columna1 E Kcal/mol Erel Boltzmann Daccumulative

    Uploaded by

    Ulises Salazar
    This document contains data from two calculations, labeled MC and HF-STO-3G. For each calculation, it lists the energy in kcal/mol, the relative energy compared to the lowest energy state, the Boltzmann factor, and the cumulative Boltzmann factor for two states or columns of data. The MC calculation shows state 1 to be more stable with a lower energy than state 2, while the HF-STO-3G calculation shows a smaller energy difference between its two states.

    Copyright:

    © All Rights Reserved
    Download as XLSX, PDF, TXT or read online from Scribd
    Flag for inappropriate content
    Download as xlsx, pdf, or txt
    of 2

    MC

    Columna1 E kcal/mol Erel Boltzmann Daccumulative


    1 -0.31704702 0 0.72088519 0.72088519
    2 0.24517535 0.56222238 0.27911481 1
    HF-STO-3G
    Columna1 E kcal/mol Erel Boltzmann Daccumulative
    1 -188718.909 0 0.66559175 0.66559175
    2 -188718.501 0.40784399 0.33440825 1

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