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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3667744     -138.6786254     0.3118510     0.0000000 138.6786254
cm-1   5695.6     5238.6     457.0      
eV -3765.151 0.706 -3764.445 -3773.637 0.650 -3772.988 8.486 0.057 8.543 0.000 3773.637
A scaling factor of 0.9258 was used for the vibrational zero-point energy (VZPE).