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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

TPSSh/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7521237     -139.0781533     0.3260296     0.0000000 139.0781533
cm-1   5743.2     5246.1     497.1      
eV -3775.637 0.712 -3774.925 -3784.509 0.650 -3783.859 8.872 0.062 8.933 0.000 3784.509
A scaling factor of 0.9724 was used for the vibrational zero-point energy (VZPE).