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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP3=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.5331592     -137.8522872     0.3191279     0.0000000 137.8522872
cm-1   6011.4     5542.4     468.9      
eV -3742.468 0.745 -3741.722 -3751.152 0.687 -3750.464 8.684 0.058 8.742 0.000 3751.152
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).