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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 -952.6133427     -952.9316104     0.3182677     0.0000000 952.9316104
cm-1   3508.8     3182.8     326.0      
eV -25921.927 0.435 -25921.492 -25930.588 0.395 -25930.193 8.661 0.040 8.701 0.000 25930.588
A scaling factor of 0.9413 was used for the vibrational zero-point energy (VZPE).