SambVca 2.1 A web application to characterize catalytic pockets
Please, cite this version as:

Falivene, L. et al. Nat. Chem. 2019, 11, 872.


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  • Select the atoms coordinated to the center of the sphere

  • Select the atoms for z axis definition

    Z-positive Z-negative
  • Select the atoms for xz-plane definition

  • Select the atoms to be deleted


  • Check the chosen orientation



  • Select the atomic radii

    Bondi radii scaled by 1.17
    Bondi radii
  • Sphere radius

  • Distance of the coordination point from the center of the sphere

  • Mesh spacing for numerical integration

  • Check the box below to include H atoms in the calculations

  • Input completed

  • File content

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    ABOUT

                                          Implementation of this server has received funding from the European Community's Seventh Framework Programme (FP7/2007-2013) under grant agreement No. CP-FP 211468-2 EUMET.

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    Atoms Radius

    BONDI

    H 1.09
    He 1.40
    Li 1.82
    Be 1.53
    B 1.92
    C 1.70
    N 1.55
    O 1.52
    F 1.47
    Ne 1.54
    Na 2.27
    Mg 1.73
    Al 1.84
    Si 2.10
    P 1.80
    S 1.80
    Cl 1.75
    Ar 1.88
    K 2.75
    Ca 2.31
    Sc 2.15
    Ti 2.11
    V 2.07
    Cr 2.06
    Mn 2.05
    Fe 2.04
    Co 2.00
    Ni 1.63
    Cu 1.40
    Zn 1.39
    Ga 1.87
    Ge 2.11
    As 1.85
    Se 1.90
    Br 1.85
    Kr 2.02
    Rb 3.03
    Sr 2.49
    Y 2.32
    Zr 2.23
    Nb 2.18
    Mo 2.17
    Tc 2.16
    Ru 2.13
    Rh 2.10
    Pd 1.63
    Ag 1.72
    Cd 1.58
    In 1.93
    Sn 2.17
    Sb 2.06
    Te 2.06
    I 1.98
    Xe 2.16
    Cs 3.43
    Ba 2.68
    La 2.43
    Ce 2.42
    Pr 2.40
    Nd 2.39
    Pm 2.38
    Sm 2.36
    Eu 2.35
    Gd 2.34
    Tb 2.33
    Dy 2.31
    Ho 2.30
    Er 2.29
    Tm 2.27
    Yb 2.26
    Lu 2.24
    Hf 2.23
    Ta 2.22
    W 2.18
    Re 2.16
    Os 2.16
    Ir 2.13
    Pt 1.72
    Au 1.66
    Hg 1.55
    Tl 1.96
    Pb 2.02
    Bi 2.07
    Po 1.97
    At 2.02
    Rn 2.20
    Fr 3.48
    Ra 2.83
    Ac 2.47
    Th 2.45
    Pa 2.43
    U 1.86
    Np 2.39
    Pu 2.43
    Am 2.44
    Cm 2.45
    Bk 2.44
    Cf 2.45
    Es 2.45
    Fm 2.45
    Md 2.46
    No 2.46
    Lr 2.46
    Atoms Radius

    BONDI radii scaled by 1.17

    H 1.28
    GG 1.28
    Li 2.13
    Be 1.79
    B 2.25
    C 1.99
    N 1.81
    O 1.78
    F 1.72
    Ne 1.80
    Na 2.66
    Mg 2.02
    Al 2.15
    Si 2.46
    P 2.11
    S 2.11
    Cl 2.05
    Ar 2.20
    K 3.22
    Ca 2.70
    Sc 2.52
    Ti 2.47
    V 2.42
    Cr 2.41
    Mn 2.40
    Fe 2.39
    Co 2.34
    Ni 1.91
    Cu 1.64
    Zn 1.63
    Ga 2.19
    Ge 2.47
    As 2.16
    Se 2.22
    Br 2.16
    Kr 2.36
    Rb 3.55
    Sr 2.91
    Y 2.71
    Zr 2.61
    Nb 2.55
    Mo 2.54
    Tc 2.53
    Ru 2.49
    Rh 2.46
    Pd 1.91
    Ag 2.01
    Cd 1.85
    In 2.26
    Sn 2.54
    Sb 2.41
    Te 2.41
    I 2.32
    Xe 2.53
    Cs 4.01
    Ba 3.14
    La 2.84
    Ce 2.83
    Pr 2.81
    Nd 2.80
    Pm 2.78
    Sm 2.76
    Eu 2.75
    Gd 2.74
    Tb 2.73
    Dy 2.70
    Ho 2.69
    Er 2.68
    Tm 2.66
    Yb 2.64
    Lu 2.62
    Hf 2.61
    Ta 2.60
    W 2.55
    Re 2.53
    Os 2.53
    Ir 2.49
    Pt 2.01
    Au 1.94
    Hg 1.81
    Tl 2.29
    Pb 2.36
    Bi 2.42
    Po 2.30
    At 2.36
    Rn 2.57
    Fr 4.07
    Ra 3.31
    Ac 2.89
    Th 2.87
    Pa 2.84
    U 2.18
    Np 2.80
    Pu 2.84
    Am 2.85
    Cm 2.87
    Bk 2.85
    Cf 2.87
    Es 2.87
    Fm 2.87
    Md 2.88
    No 2.88
    Lr 2.88

    Disclaimer

    The SambVca 2 web application is provided 'as is' without warranty of any kind, either express or implied, including, but not limited to, the implied warranties of fitness for a purpose, or the warranty of non-infringement. Without limiting the foregoing, the authors make no warranty that:

    • the web application will meet your requirements
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    • the results that may be obtained from the use of theweb application will be effective, accurate or reliable

    The web application and its documentation could include technical or other mistakes, inaccuracies or typographical errors. The authors may make changes to the web application or documentation without notice.

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    The use of the SambVca 2 web application is done at your own discretion and risk and with agreement that you will be solely responsible for any damage to your computer system or loss of data that results from such activities. No advice or information, whether oral or written, obtained by you from the authors or the SambVca 2 web site shall create any warranty for the software.