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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -946.8808123     -947.1393124     0.2585001     0.0000000 947.1393124
cm-1   3433.3     3344.9     88.4      
eV -25765.937 0.426 -25765.512 -25772.971 0.415 -25772.557 7.034 0.011 7.045 0.000 25772.971
A scaling factor of 0.8719 was used for the vibrational zero-point energy (VZPE).