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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CISD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -953.0136192     -953.3144070     0.3007878     0.0000000 953.3144070
cm-1   3719.5     3286.0     433.5      
eV -25932.819 0.461 -25932.358 -25941.004 0.407 -25940.597 8.185 0.054 8.239 0.000 25941.004
A scaling factor of 0.9344 was used for the vibrational zero-point energy (VZPE).