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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

M06-2X/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7088843     -959.0180478     0.3091635     0.0000000 959.0180478
cm-1   3919.1     3452.7     466.5      
eV -26087.795 0.486 -26087.310 -26096.208 0.428 -26095.780 8.413 0.058 8.471 0.000 26096.208
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).