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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.5451151     -137.8592176     0.3141025     0.0000000 137.8592176
cm-1   5705.5     5269.8     435.7      
eV -3742.793 0.707 -3742.086 -3751.340 0.653 -3750.687 8.547 0.054 8.601 0.000 3751.340
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).