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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HF/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.0295151     -138.3622753     0.3327602     0.0000000 138.3622753
cm-1   5674.0     5201.6     472.3      
eV -3755.974 0.703 -3755.271 -3765.029 0.645 -3764.384 9.055 0.059 9.113 0.000 3765.029
A scaling factor of 0.9029 was used for the vibrational zero-point energy (VZPE).