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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.5362189     -137.8551698     0.3189509     0.0000000 137.8551698
cm-1   5799.1     5323.7     475.4      
eV -3742.551 0.719 -3741.832 -3751.230 0.660 -3750.570 8.679 0.059 8.738 0.000 3751.230
A scaling factor of 0.9723 was used for the vibrational zero-point energy (VZPE).