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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP4/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.5495502     -137.8601748     0.3106246     0.0000000 137.8601748
cm-1   5719.3     5307.8     411.5      
eV -3742.914 0.709 -3742.205 -3751.366 0.658 -3750.708 8.453 0.051 8.504 0.000 3751.366
A scaling factor of 0.9698 was used for the vibrational zero-point energy (VZPE).