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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B97D3/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6802679     -139.0023588     0.3220909     0.0000000 139.0023588
cm-1   5722.2     5232.6     489.6      
eV -3773.682 0.709 -3772.973 -3782.447 0.649 -3781.798 8.765 0.061 8.825 0.000 3782.447
A scaling factor of 0.9915 was used for the vibrational zero-point energy (VZPE).