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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP=FULLultrafine/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7236801     -139.0518377     0.3281576     0.0000000 139.0518377
cm-1   5973.0     5461.7     511.2      
eV -3774.863 0.741 -3774.123 -3783.793 0.677 -3783.116 8.930 0.063 8.993 0.000 3783.793
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).