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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3LYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7928048     -959.1014137     0.3086089     0.0000000 959.1014137
cm-1   3717.0     3312.9     404.1      
eV -26090.079 0.461 -26089.618 -26098.477 0.411 -26098.066 8.398 0.050 8.448 0.000 26098.477
A scaling factor of 0.9668 was used for the vibrational zero-point energy (VZPE).