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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD(T)=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 -138.3979465     -138.7090249     0.3110784     0.0000000 138.7090249
cm-1   5843.9     5371.7     472.3      
eV -3766.000 0.725 -3765.275 -3774.465 0.666 -3773.799 8.465 0.059 8.523 0.000 3774.465
A scaling factor of 0.9707 was used for the vibrational zero-point energy (VZPE).