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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.7065210     -958.0072687     0.3007477     0.0000000 958.0072687
cm-1   3708.5     3349.4     359.2      
eV -26060.520 0.460 -26060.060 -26068.704 0.415 -26068.288 8.184 0.045 8.228 0.000 26068.704
A scaling factor of 0.9555 was used for the vibrational zero-point energy (VZPE).