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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HF/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.1520341     -138.4616162     0.3095821     -138.1226307 0.3389856
cm-1   5750.0     5272.7     477.3      
eV -3759.308 0.713 -3758.595 -3767.732 0.654 -3767.078 8.424 0.059 8.483 -3758.508 9.224
A scaling factor of 0.9101 was used for the vibrational zero-point energy (VZPE).