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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP=FULL/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -136.7099862     -136.9597688     0.2497826     0.0000000 136.9597688
cm-1   5972.1     5901.6     70.5      
eV -3720.068 0.740 -3719.327 -3726.865 0.732 -3726.133 6.797 0.009 6.806 0.000 3726.865
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).