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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP/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 -958.4155197     -958.7124384     0.2969187     0.0000000 958.7124384
cm-1   3683.3     3333.6     349.7      
eV -26079.813 0.457 -26079.356 -26087.892 0.413 -26087.479 8.080 0.043 8.123 0.000 26087.892
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).