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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5821812     -138.9093716     0.3271903     0.0000000 138.9093716
cm-1   5740.3     5265.5     474.8      
eV -3771.013 0.712 -3770.301 -3779.916 0.653 -3779.263 8.903 0.059 8.962 0.000 3779.916
A scaling factor of 0.9497 was used for the vibrational zero-point energy (VZPE).