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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.2474412     -138.5813925     0.3339514     0.0000000 138.5813925
cm-1   5693.9     5229.3     464.6      
eV -3761.904 0.706 -3761.198 -3770.991 0.648 -3770.343 9.087 0.058 9.145 0.000 3770.991
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).