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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP=FULLultrafine/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 -138.6473542     -138.9779907     0.3306365     0.0000000 138.9779907
cm-1   5711.4     5211.9     499.5      
eV -3772.786 0.708 -3772.078 -3781.783 0.646 -3781.137 8.997 0.062 9.059 0.000 3781.783
A scaling factor of 0.9623 was used for the vibrational zero-point energy (VZPE).