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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/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 -138.7542293     -139.0915090     0.3372796     0.0000000 139.0915090
cm-1   5696.9     5173.3     523.6      
eV -3775.695 0.706 -3774.988 -3784.872 0.641 -3784.231 9.178 0.065 9.243 0.000 3784.872
A scaling factor of 0.9704 was used for the vibrational zero-point energy (VZPE).