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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP4/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5614631     -138.8864139     0.3249508     0.0000000 138.8864139
cm-1   5618.0     5161.4     456.6      
eV -3770.449 0.697 -3769.753 -3779.292 0.640 -3778.652 8.842 0.057 8.899 0.000 3779.292
A scaling factor of 0.9438 was used for the vibrational zero-point energy (VZPE).