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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CISD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4023693     -138.7165452     0.3141760     0.0000000 138.7165452
cm-1   5639.9     5164.1     475.8      
eV -3766.120 0.699 -3765.421 -3774.669 0.640 -3774.029 8.549 0.059 8.608 0.000 3774.669
A scaling factor of 0.9218 was used for the vibrational zero-point energy (VZPE).