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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3LYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7430913     -959.0444972     0.3014059     0.0000000 959.0444972
cm-1   3681.5     3305.5     376.0      
eV -26088.726 0.456 -26088.270 -26096.928 0.410 -26096.518 8.202 0.047 8.248 0.000 26096.928
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).