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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7073051     -139.0337067     0.3264015     0.0000000 139.0337067
cm-1   5727.4     5236.3     491.1      
eV -3774.418 0.710 -3773.708 -3783.300 0.649 -3782.650 8.882 0.061 8.943 0.000 3783.300
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).