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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3LYPultrafine/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7310871     -959.0355824     0.3044953     0.0000000 959.0355824
cm-1   3700.1     3317.5     382.6      
eV -26088.400 0.459 -26087.941 -26096.685 0.411 -26096.274 8.286 0.047 8.333 0.000 26096.685
A scaling factor of 0.9608 was used for the vibrational zero-point energy (VZPE).