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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP3/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5439712     -138.8696630     0.3256918     0.0000000 138.8696630
cm-1   5740.6     5252.7     487.9      
eV -3769.973 0.712 -3769.261 -3778.836 0.651 -3778.184 8.863 0.060 8.923 0.000 3778.836
A scaling factor of 0.9447 was used for the vibrational zero-point energy (VZPE).