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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD(T)/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5636628     -138.8872400     0.3235772     -138.5431344 0.3441056
cm-1   5820.5     5326.5     494.0      
eV -3770.509 0.722 -3769.787 -3779.314 0.660 -3778.654 8.805 0.061 8.866 -3769.950 9.364
A scaling factor of 0.9748 was used for the vibrational zero-point energy (VZPE).