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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBE1PBE/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.3530324     -958.6590006     0.3059682     0.0000000 958.6590006
cm-1   3748.6     3350.2     398.4      
eV -26078.112 0.465 -26077.647 -26086.438 0.415 -26086.023 8.326 0.049 8.375 0.000 26086.438
A scaling factor of 0.9531 was used for the vibrational zero-point energy (VZPE).