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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD/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 -138.5458861     -138.8725046     0.3266185     0.0000000 138.8725046
cm-1   5676.3     5189.5     486.8      
eV -3770.025 0.704 -3769.322 -3778.913 0.643 -3778.270 8.888 0.060 8.948 0.000 3778.913
A scaling factor of 0.9431 was used for the vibrational zero-point energy (VZPE).