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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

HF/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -956.9580639     -957.2889471     0.3308832     0.0000000 957.2889471
cm-1   3633.5     3255.3     378.2      
eV -26040.153 0.450 -26039.703 -26049.157 0.404 -26048.753 9.004 0.047 9.051 0.000 26049.157
A scaling factor of 0.9029 was used for the vibrational zero-point energy (VZPE).