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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5550690     -138.8809936     0.3259246     0.0000000 138.8809936
cm-1   6023.8     5517.5     506.3      
eV -3770.275 0.747 -3769.528 -3779.144 0.684 -3778.460 8.869 0.063 8.932 0.000 3779.144
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).