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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 -138.2307878     -138.5594653     0.3286774     0.0000000 138.5594653
cm-1   5583.9     5136.6     447.2      
eV -3761.451 0.692 -3760.759 -3770.395 0.637 -3769.758 8.944 0.055 8.999 0.000 3770.395
A scaling factor of 0.9378 was used for the vibrational zero-point energy (VZPE).