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  • Funcional Molecula 6-31++G - d2p 6-31++G - d2p (COOR) Delta G Error 6-31++G - DP Apfd 1-Producto 1-Reactivo Promedio

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    fausto
    6 views18 pages
    The document reports the change in Gibbs free energy (ΔG) for different functionals and basis sets. It compares the ΔG values calculated with and without including counterpoise corrections (COOR) for functionals like B3LYP, M05, M06, M05-2X, and M06-2X. It shows the ΔG values for reactions involving 1-product and 1-reactive using basis sets such as 6-31++G_d2p, 6-311++G_d2p, and cc-PVTZ.

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    ESTANDARIZACION-NITRILOS.xlsx

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    The document reports the change in Gibbs free energy (ΔG) for different functionals and basis sets. It compares the ΔG values calculated with and without including counterpoise corrections (COOR) for functionals like B3LYP, M05, M06, M05-2X, and M06-2X. It shows the ΔG values for reactions involving 1-product and 1-reactive using basis sets such as 6-31++G_d2p, 6-311++G_d2p, and cc-PVTZ.

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    © All Rights Reserved
    Download as XLSX, PDF, TXT or read online from Scribd
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    6 views18 pages

    Funcional Molecula 6-31++G - d2p 6-31++G - d2p (COOR) Delta G Error 6-31++G - DP Apfd 1-Producto 1-Reactivo Promedio

    Uploaded by

    fausto
    The document reports the change in Gibbs free energy (ΔG) for different functionals and basis sets. It compares the ΔG values calculated with and without including counterpoise corrections (COOR) for functionals like B3LYP, M05, M06, M05-2X, and M06-2X. It shows the ΔG values for reactions involving 1-product and 1-reactive using basis sets such as 6-31++G_d2p, 6-311++G_d2p, and cc-PVTZ.

    Copyright:

    © All Rights Reserved
    Download as XLSX, PDF, TXT or read online from Scribd
    Flag for inappropriate content
    of 18

    Funcional Molecula 6-31++G_d2p 6-31++G_d2p(COOR) Delta G Error 6-31++G_dp

    1-Producto -707.468709 -707.466066


    APFD
    1-Reactivo -707.474587 -707.472158
    Promedio
    6-31++G_dp(COOR) Delta G Error 6-311++G_d2p 6-311++G_d2p(COOR) Delta G Error 6-311++G_dp
    -707.601824 -707.598294
    -707.608414 -707.604682
    6-311++G_dp(COOR) Delta G Error cc-PVTZ cc-PVTZ(COOR) Delta G Error
    -707.657211
    -707.661767
    Funcional Molecula 6-31++G_d2p 6-31++G_d2p(COOR) Delta G Error 6-31++G_dp
    1-Producto -708.055909 -708.053218
    B3LYP
    1-Reactivo -708.061074 -708.058188
    Promedio
    6-31++G_dp(COOR) Delta G Error 6-311++G_d2p 6-311++G_d2p(COOR) Delta G Error 6-311++G_dp
    -708.199857 -708.195409
    -708.204503 -708.200391
    6-311++G_dp(COOR) Delta G Error cc-PVTZ cc-PVTZ(COOR) Delta G Error
    -708.255313
    -708.260149
    Funcional Molecula 6-31++G_d2p 6-31++G_d2p(COOR) Delta G Error 6-31++G_dp
    1-Producto -707.538501 -707.53589
    M05
    1-Reactivo -707.546489 -707.543875
    Promedio
    6-31++G_dp(COOR) Delta G Error 6-311++G_d2p 6-311++G_d2p(COOR) Delta G Error 6-311++G_dp
    -707.640672 -707.635479
    -707.648987 -707.643989
    6-311++G_dp(COOR) Delta G Error cc-PVTZ cc-PVTZ(COOR) Delta G Error
    -707.688053
    -707.696129
    Funcional Molecula 6-31++G_d2p 6-31++G_d2p(COOR) Delta G Error 6-31++G_dp
    1-Producto -707.538604 -707.535202
    M06
    1-Reactivo -707.544957 -707.541962
    Promedio
    6-31++G_dp(COOR) Delta G Error 6-311++G_d2p 6-311++G_d2p(COOR) Delta G Error 6-311++G_dp
    -707.670457 -707.665452
    -707.677179 -707.672675
    6-311++G_dp(COOR) Delta G Error cc-PVTZ cc-PVTZ(COOR) Delta G Error
    -707.715
    -707.722
    Funcional Molecula 6-31++G_d2p 6-31++G_d2p(COOR) Delta G Error 6-31++G_dp
    1-Producto -707.979168 -707.975076
    M05-2X
    1-Reactivo -707.98454 -707.980654
    Promedio
    6-31++G_dp(COOR) Delta G Error 6-311++G_d2p 6-311++G_d2p(COOR) Delta G Error 6-311++G_dp
    -708.12166
    -708.127644
    6-311++G_dp(COOR) Delta G Error cc-PVTZ cc-PVTZ(COOR) Delta G Error
    Funcional Molecula 6-31++G_d2p 6-31++G_d2p(COOR) Delta G Error 6-31++G_dp
    1-Producto
    M06-2X
    1-Reactivo
    Promedio
    6-31++G_dp(COOR) Delta G Error 6-311++G_d2p 6-311++G_d2p(COOR) Delta G Error 6-311++G_dp
    6-311++G_dp(COOR) Delta G Error cc-PVTZ cc-PVTZ(COOR) Delta G Error

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