Difference between revisions of "Free radical calculations"

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This page documents our interest in seeing how well hyperfine coupling constants (HFCCs) can be calculated using basic computational approaches. These calculated values can then be compared to experimentally determined HFCCs.
 
This page documents our interest in seeing how well hyperfine coupling constants (HFCCs) can be calculated using basic computational approaches. These calculated values can then be compared to experimentally determined HFCCs.
  
==WebMO/Gaussian 03==
+
[[Phenoxyl_Radical_calcs|Phenoxyl Radical Calculations]]
Using MebMO/Gaussian03 on the iMAC Pro
 
 
 
====B3LYP/6-31G(d)===
 
#N B3LYP/6-31G(d) OPT density=current Geom=Connectivity
 
 
 
                        Isotropic Fermi Contact Couplings
 
        Atom                a.u.      MegaHertz      Gauss      10(-4) cm-1
 
    1  C(13)              0.04342      48.81449      17.41822      16.28276
 
    2  C(13)            -0.02518    -28.30218    -10.09892      -9.44059
 
    3  C(13)              0.03163      35.55848      12.68815      11.86103
 
    4  C(13)            -0.02868    -32.23692    -11.50293    -10.75308
 
    5  C(13)              0.03163      35.56113      12.68909      11.86191
 
    6  C(13)            -0.02518    -28.30306    -10.09924      -9.44088
 
    7  H(1)              0.00194      8.66420      3.09160      2.89006
 
    8  H(1)              -0.00483    -21.59327      -7.70501      -7.20274
 
    9  O(17)              0.05462    -33.11341    -11.81569    -11.04545
 
    10  H(1)              -0.00483    -21.59202      -7.70457      -7.20232
 
    11  H(1)              0.00194      8.66387      3.09149      2.88996
 
    12  H(1)              -0.00606    -27.07724      -9.66183      -9.03200
 

Latest revision as of 20:03, 6 March 2018

This page documents our interest in seeing how well hyperfine coupling constants (HFCCs) can be calculated using basic computational approaches. These calculated values can then be compared to experimentally determined HFCCs.

Phenoxyl Radical Calculations