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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

TPSSh/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7444265     -139.0686542     0.3242276     0.0000000 139.0686542
cm-1   5715.0     5239.3     475.7      
eV -3775.428 0.709 -3774.719 -3784.251 0.650 -3783.601 8.823 0.059 8.882 0.000 3784.251
A scaling factor of 0.9587 was used for the vibrational zero-point energy (VZPE).