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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B97D3/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7287791     -139.0589130     0.3301339     0.0000000 139.0589130
cm-1   5685.3     5181.3     504.0      
eV -3775.002 0.705 -3774.297 -3783.985 0.642 -3783.343 8.983 0.062 9.046 0.000 3783.985
A scaling factor of 0.9847 was used for the vibrational zero-point energy (VZPE).