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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4017335     -138.7149780     0.3132445     0.0000000 138.7149780
cm-1   5724.2     5290.9     433.4      
eV -3766.103 0.710 -3765.393 -3774.627 0.656 -3773.971 8.524 0.054 8.578 0.000 3774.627
A scaling factor of 0.9414 was used for the vibrational zero-point energy (VZPE).