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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3PW91/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -948.1583232     -948.4507234     0.2924002     0.0000000 948.4507234
cm-1   3393.4     3278.1     115.3      
eV -25800.700 0.421 -25800.279 -25808.657 0.406 -25808.250 7.957 0.014 7.971 0.000 25808.657
A scaling factor of 0.885 was used for the vibrational zero-point energy (VZPE).