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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

HF/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -952.6680224     -952.9801305     0.3121081     0.0000000 952.9801305
cm-1   3702.8     3253.0     449.8      
eV -25923.415 0.459 -25922.956 -25931.908 0.403 -25931.505 8.493 0.056 8.549 0.000 25931.908
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).