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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD=FULL/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5917332     -138.9185106     0.3267774     0.0000000 138.9185106
cm-1   6040.5     5517.7     522.8      
eV -3771.273 0.749 -3770.524 -3780.165 0.684 -3779.481 8.892 0.065 8.957 0.000 3780.165
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).