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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CID/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -952.6077555     -952.9288323     0.3210769     0.0000000 952.9288323
cm-1   3498.9     3169.0     329.9      
eV -25921.775 0.434 -25921.341 -25930.512 0.393 -25930.119 8.737 0.041 8.778 0.000 25930.512
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).