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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6176804     -138.9353533     0.3176730     0.0000000 138.9353533
cm-1   5740.9     5282.1     458.8      
eV -3771.979 0.712 -3771.267 -3780.623 0.655 -3779.968 8.644 0.057 8.701 0.000 3780.623
A scaling factor of 0.9492 was used for the vibrational zero-point energy (VZPE).