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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CID/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3988310     -138.7142735     0.3154425     0.0000000 138.7142735
cm-1   5670.0     5191.1     478.9      
eV -3766.024 0.703 -3765.321 -3774.607 0.644 -3773.964 8.584 0.059 8.643 0.000 3774.607
A scaling factor of 0.924 was used for the vibrational zero-point energy (VZPE).