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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4296932     -138.7435146     0.3138213     0.0000000 138.7435146
cm-1   5855.6     5358.1     497.5      
eV -3766.864 0.726 -3766.138 -3775.403 0.664 -3774.739 8.540 0.062 8.601 0.000 3775.403
A scaling factor of 0.9788 was used for the vibrational zero-point energy (VZPE).