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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B97D3/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6290064     -138.9640315     0.3350250     0.0000000 138.9640315
cm-1   5769.4     5259.9     509.5      
eV -3772.287 0.715 -3771.572 -3781.404 0.652 -3780.751 9.116 0.063 9.180 0.000 3781.404
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).