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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP=FULLultrafine/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6971340     -139.0252984     0.3281644     0.0000000 139.0252984
cm-1   5994.1     5478.3     515.8      
eV -3774.141 0.743 -3773.398 -3783.071 0.679 -3782.392 8.930 0.064 8.994 0.000 3783.071
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).