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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B97D3/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -136.8406776     -137.1007014     0.2600239     0.0000000 137.1007014
cm-1   5719.5     5645.8     73.7      
eV -3723.624 0.709 -3722.915 -3730.700 0.700 -3730.000 7.076 0.009 7.085 0.000 3730.700
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).