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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP4/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5660426     -138.8879886     0.3219460     0.0000000 138.8879886
cm-1   5775.6     5310.8     464.8      
eV -3770.574 0.716 -3769.858 -3779.334 0.658 -3778.676 8.761 0.058 8.818 0.000 3779.334
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).