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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

G4

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4712130     -958.7760410     0.3048280     0.0000000 958.7760410
cm-1   3814.8     3043.7     771.2      
eV -26081.328 0.473 -26080.855 -26089.623 0.377 -26089.246 8.295 0.096 8.390 0.000 26089.623
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).