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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3PW91/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6395870     -138.9840268     0.3444398     0.0000000 138.9840268
cm-1   5659.6     5130.0     529.6      
eV -3772.575 0.702 -3771.873 -3781.948 0.636 -3781.312 9.373 0.066 9.438 0.000 3781.948
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).