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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CID/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5268052     -138.8506132     0.3238080     0.0000000 138.8506132
cm-1   6147.4     5644.7     502.6      
eV -3769.506 0.762 -3768.744 -3778.317 0.700 -3777.617 8.811 0.062 8.874 0.000 3778.317
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).