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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP4/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5459046     -957.8347435     0.2888390     0.0000000 957.8347435
cm-1   3726.0     3392.2     333.8      
eV -26056.149 0.462 -26055.687 -26064.009 0.421 -26063.588 7.860 0.041 7.901 0.000 26064.009
A scaling factor of 0.9669 was used for the vibrational zero-point energy (VZPE).