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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD(T)=FULL/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 -138.6031135     -138.9313123     0.3281988     0.0000000 138.9313123
cm-1   5747.2     5269.1     478.1      
eV -3771.583 0.713 -3770.870 -3780.513 0.653 -3779.860 8.931 0.059 8.990 0.000 3780.513
A scaling factor of 0.9637 was used for the vibrational zero-point energy (VZPE).