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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP/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 -138.6458386     -138.9764919     0.3306533     0.0000000 138.9764919
cm-1   5932.5     5414.2     518.3      
eV -3772.745 0.736 -3772.010 -3781.743 0.671 -3781.071 8.998 0.064 9.062 0.000 3781.743
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).