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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP=FULLultrafine/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4642243     -958.7641169     0.2998926     0.0000000 958.7641169
cm-1   3909.9     3511.0     399.0      
eV -26081.138 0.485 -26080.653 -26089.298 0.435 -26088.863 8.160 0.049 8.210 0.000 26089.298
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).