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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4460380     -138.7728930     0.3268550     0.0000000 138.7728930
cm-1   5742.2     5266.3     475.9      
eV -3767.308 0.712 -3766.596 -3776.202 0.653 -3775.550 8.894 0.059 8.953 0.000 3776.202
A scaling factor of 0.9687 was used for the vibrational zero-point energy (VZPE).