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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B97D3/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7338236     -139.0626703     0.3288466     0.0000000 139.0626703
cm-1   5700.6     5195.3     505.3      
eV -3775.139 0.707 -3774.433 -3784.088 0.644 -3783.444 8.948 0.063 9.011 0.000 3784.088
A scaling factor of 0.9863 was used for the vibrational zero-point energy (VZPE).