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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -953.0499338     -953.3494099     0.2994761     0.0000000 953.3494099
cm-1   3748.1     3310.6     437.5      
eV -25933.808 0.465 -25933.343 -25941.957 0.410 -25941.546 8.149 0.054 8.203 0.000 25941.957
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).