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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -136.8680958     -137.1330703     0.2649746     0.0000000 137.1330703
cm-1   5245.4     5155.5     89.9      
eV -3724.370 0.650 -3723.720 -3731.581 0.639 -3730.941 7.210 0.011 7.221 0.000 3731.581
A scaling factor of 0.8924 was used for the vibrational zero-point energy (VZPE).