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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3903892     -138.7030711     0.3126819     0.0000000 138.7030711
cm-1   5758.8     5288.1     470.7      
eV -3765.794 0.714 -3765.080 -3774.303 0.656 -3773.647 8.509 0.058 8.567 0.000 3774.303
A scaling factor of 0.9498 was used for the vibrational zero-point energy (VZPE).