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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

mPW1PW91/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -136.8540177     -137.1227375     0.2687198     0.0000000 137.1227375
cm-1   5236.2     5151.3     84.8      
eV -3723.987 0.649 -3723.338 -3731.299 0.639 -3730.661 7.312 0.011 7.323 0.000 3731.299
A scaling factor of 0.8789 was used for the vibrational zero-point energy (VZPE).