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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP4/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -952.6407847     -952.9480140     0.3072293     0.0000000 952.9480140
cm-1   3541.2     3247.1     294.1      
eV -25922.674 0.439 -25922.235 -25931.034 0.403 -25930.632 8.360 0.036 8.397 0.000 25931.034
A scaling factor of 0.9698 was used for the vibrational zero-point energy (VZPE).