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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4865574     -138.8090928     0.3225354     0.0000000 138.8090928
cm-1   5783.6     5309.1     474.5      
eV -3768.411 0.717 -3767.694 -3777.188 0.658 -3776.529 8.777 0.059 8.835 0.000 3777.188
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).