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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

mPW1PW91/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7185894     -139.0559776     0.3373882     0.0000000 139.0559776
cm-1   5684.0     5169.7     514.3      
eV -3774.725 0.705 -3774.020 -3783.906 0.641 -3783.265 9.181 0.064 9.245 0.000 3783.906
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).