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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYPultrafine/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.9766429     -138.3085315     0.3318886     0.0000000 138.3085315
cm-1   5687.9     5168.5     519.4      
eV -3754.535 0.705 -3753.830 -3763.567 0.641 -3762.926 9.031 0.064 9.096 0.000 3763.567
A scaling factor of 0.9649 was used for the vibrational zero-point energy (VZPE).