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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B1B95/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7521078     -139.0800105     0.3279027     0.0000000 139.0800105
cm-1   5693.3     5199.6     493.7      
eV -3775.637 0.706 -3774.931 -3784.560 0.645 -3783.915 8.923 0.061 8.984 0.000 3784.560
A scaling factor of 0.9585 was used for the vibrational zero-point energy (VZPE).