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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3839002     -138.6966826     0.3127824     0.0000000 138.6966826
cm-1   5720.6     5255.0     465.5      
eV -3765.617 0.709 -3764.908 -3774.129 0.652 -3773.477 8.511 0.058 8.569 0.000 3774.129
A scaling factor of 0.9443 was used for the vibrational zero-point energy (VZPE).