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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

M06-2X/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6405819     -958.9487312     0.3081494     0.0000000 958.9487312
cm-1   3729.3     3309.9     419.4      
eV -26085.937 0.462 -26085.474 -26094.322 0.410 -26093.912 8.385 0.052 8.437 0.000 26094.322
A scaling factor of 0.9522 was used for the vibrational zero-point energy (VZPE).