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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -30.4035888     -30.7191803     0.3155916     0.0000000 30.7191803
cm-1   5792.1     5319.9     472.2      
eV -827.324 0.718 -826.606 -835.911 0.660 -835.252 8.588 0.059 8.646 0.000 835.911
A scaling factor of 0.9494 was used for the vibrational zero-point energy (VZPE).