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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B1B95/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.8010402     -959.1023256     0.3012853     0.0000000 959.1023256
cm-1   3742.2     3342.5     399.8      
eV -26090.303 0.464 -26089.839 -26098.502 0.414 -26098.087 8.198 0.050 8.248 0.000 26098.502
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).