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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5406749     -138.8646000     0.3239251     0.0000000 138.8646000
cm-1   5768.0     5303.7     464.4      
eV -3769.883 0.715 -3769.168 -3778.698 0.658 -3778.040 8.814 0.058 8.872 0.000 3778.698
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).