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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -953.0253786     -953.3176342     0.2922556     0.0000000 953.3176342
cm-1   3768.8     3357.4     411.4      
eV -25933.139 0.467 -25932.672 -25941.092 0.416 -25940.676 7.953 0.051 8.004 0.000 25941.092
A scaling factor of 0.9513 was used for the vibrational zero-point energy (VZPE).