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  • 23 Conformers

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    Ulises Salazar
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    This document contains data from two molecular simulations labeled M0001 and M0002. It lists the energy in kcal/mol and relative energy for each simulation, as well as their Boltzmann distributions and cumulative Boltzmann distributions, with M0001 having a lower energy and accounting for over 99% of the total distribution.

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    23Conformers

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    This document contains data from two molecular simulations labeled M0001 and M0002. It lists the energy in kcal/mol and relative energy for each simulation, as well as their Boltzmann distributions and cumulative Boltzmann distributions, with M0001 having a lower energy and accounting for over 99% of the total distribution.

    Copyright:

    © All Rights Reserved
    Download as XLSX, PDF, TXT or read online from Scribd
    Flag for inappropriate content
    7 views2 pages

    23 Conformers

    Uploaded by

    Ulises Salazar
    This document contains data from two molecular simulations labeled M0001 and M0002. It lists the energy in kcal/mol and relative energy for each simulation, as well as their Boltzmann distributions and cumulative Boltzmann distributions, with M0001 having a lower energy and accounting for over 99% of the total distribution.

    Copyright:

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

    Label E (kcal/mol) rel. E (kcal/mBoltzmann DiC.

    Boltzmann Dist Label


    M0001 24.9251299 0 0.99950142 0.99950142 M0001
    M0002 29.4302578 4.50512794 4.99E-04 1 M0002
    E (kcal/mol) rel. E (kcal/mol) Boltzmann Dist C. Boltzmann Dist
    -283360.039 0 0.999977786 0.999977786
    -283353.691 6.34878836 2.22E-05 1

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