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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5526590     -138.8760710     0.3234120     0.0000000 138.8760710
cm-1   5735.0     5257.6     477.4      
eV -3770.210 0.711 -3769.499 -3779.010 0.652 -3778.358 8.800 0.059 8.860 0.000 3779.010
A scaling factor of 0.9555 was used for the vibrational zero-point energy (VZPE).