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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4175322     -138.7343967     0.3168645     0.0000000 138.7343967
cm-1   5792.4     5294.8     497.6      
eV -3766.533 0.718 -3765.814 -3775.155 0.656 -3774.498 8.622 0.062 8.684 0.000 3775.155
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).