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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4068200     -138.7303416     0.3235216     0.0000000 138.7303416
cm-1   5723.5     5282.3     441.2      
eV -3766.241 0.710 -3765.531 -3775.045 0.655 -3774.390 8.803 0.055 8.858 0.000 3775.045
A scaling factor of 0.9454 was used for the vibrational zero-point energy (VZPE).