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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6234929     -958.9267107     0.3032178     0.0000000 958.9267107
cm-1   3694.9     3312.9     381.9      
eV -26085.472 0.458 -26085.014 -26093.723 0.411 -26093.312 8.251 0.047 8.298 0.000 26093.723
A scaling factor of 0.9614 was used for the vibrational zero-point energy (VZPE).