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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CID/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 -138.5176017     -138.8418116     0.3242098     0.0000000 138.8418116
cm-1   5676.1     5204.1     471.9      
eV -3769.256 0.704 -3768.552 -3778.078 0.645 -3777.433 8.822 0.059 8.881 0.000 3778.078
A scaling factor of 0.924 was used for the vibrational zero-point energy (VZPE).