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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP3/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.7029667     -958.0050305     0.3020638     0.0000000 958.0050305
cm-1   3717.7     3343.2     374.5      
eV -26060.423 0.461 -26059.962 -26068.643 0.414 -26068.228 8.220 0.046 8.266 0.000 26068.643
A scaling factor of 0.9447 was used for the vibrational zero-point energy (VZPE).