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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4671063     -138.7871140     0.3200077     0.0000000 138.7871140
cm-1   5781.4     5308.3     473.1      
eV -3767.882 0.717 -3767.165 -3776.589 0.658 -3775.931 8.708 0.059 8.767 0.000 3776.589
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).