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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5783952     -138.9026690     0.3242739     0.0000000 138.9026690
cm-1   5743.4     5244.3     499.1      
eV -3770.910 0.712 -3770.198 -3779.734 0.650 -3779.084 8.824 0.062 8.886 0.000 3779.734
A scaling factor of 0.9481 was used for the vibrational zero-point energy (VZPE).