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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.5272164     -958.8263278     0.2991114     0.0000000 958.8263278
cm-1   3690.0     3315.9     374.1      
eV -26082.852 0.458 -26082.395 -26090.991 0.411 -26090.580 8.139 0.046 8.186 0.000 26090.991
A scaling factor of 0.9558 was used for the vibrational zero-point energy (VZPE).