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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3PW91/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.9236830     -138.2593317     0.3356487     0.0000000 138.2593317
cm-1   5664.9     5145.2     519.7      
eV -3753.094 0.702 -3752.392 -3762.228 0.638 -3761.590 9.133 0.064 9.198 0.000 3762.228
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).