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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD(T)=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4200661     -138.7433090     0.3232429     0.0000000 138.7433090
cm-1   6040.7     5564.0     476.7      
eV -3766.602 0.749 -3765.853 -3775.397 0.690 -3774.708 8.796 0.059 8.855 0.000 3775.397
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).