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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   5704.8     5237.2     467.7      
eV -3742.551 0.707 -3741.844 -3751.230 0.649 -3750.581 8.679 0.058 8.737 0.000 3751.230
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).