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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7389474     -139.0663855     0.3274380     0.0000000 139.0663855
cm-1   5694.5     5202.3     492.3      
eV -3775.279 0.706 -3774.573 -3784.189 0.645 -3783.544 8.910 0.061 8.971 0.000 3784.189
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).