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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP4/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.7349229     -958.0301577     0.2952348     0.0000000 958.0301577
cm-1   3723.2     3379.1     344.1      
eV -26061.293 0.462 -26060.831 -26069.326 0.419 -26068.907 8.034 0.043 8.076 0.000 26069.326
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).