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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP3/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5494550     -957.8479528     0.2984979     0.0000000 957.8479528
cm-1   3705.5     3356.7     348.9      
eV -26056.246 0.459 -26055.786 -26064.368 0.416 -26063.952 8.123 0.043 8.166 0.000 26064.368
A scaling factor of 0.9352 was used for the vibrational zero-point energy (VZPE).