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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CID/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4344195     -138.7503877     0.3159682     0.0000000 138.7503877
cm-1   5711.0     5234.9     476.1      
eV -3766.992 0.708 -3766.284 -3775.590 0.649 -3774.941 8.598 0.059 8.657 0.000 3775.590
A scaling factor of 0.9291 was used for the vibrational zero-point energy (VZPE).