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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3LYP/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -35.7301118     -36.0383896     0.3082777     0.0000000 36.0383896
cm-1   3683.8     3306.0     377.7      
eV -972.266 0.457 -971.809 -980.654 0.410 -980.245 8.389 0.047 8.435 0.000 980.654
A scaling factor of 0.9657 was used for the vibrational zero-point energy (VZPE).