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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B1B95/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.9321242     -138.2605782     0.3284540     0.0000000 138.2605782
cm-1   5681.7     5177.3     504.4      
eV -3753.324 0.704 -3752.620 -3762.262 0.642 -3761.620 8.938 0.063 9.000 0.000 3762.262
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).