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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3PW91/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6694396     -958.9780771     0.3086375     0.0000000 958.9780771
cm-1   3734.4     3324.7     409.7      
eV -26086.722 0.463 -26086.259 -26095.121 0.412 -26094.708 8.398 0.051 8.449 0.000 26095.121
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).