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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B97D3/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.9105758     -138.2376528     0.3270771     0.0000000 138.2376528
cm-1   5668.4     5179.3     489.1      
eV -3752.738 0.703 -3752.035 -3761.638 0.642 -3760.996 8.900 0.061 8.961 0.000 3761.638
A scaling factor of 0.983 was used for the vibrational zero-point energy (VZPE).