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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP=FULLultrafine/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -953.9728822     -954.2737390     0.3008568     0.0000000 954.2737390
cm-1   3892.1     3438.0     454.2      
eV -25958.922 0.483 -25958.440 -25967.109 0.426 -25966.683 8.187 0.056 8.243 0.000 25967.109
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).