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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B1B95/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7051190     -139.0268524     0.3217334     0.0000000 139.0268524
cm-1   5715.3     5225.9     489.4      
eV -3774.358 0.709 -3773.650 -3783.113 0.648 -3782.465 8.755 0.061 8.815 0.000 3783.113
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).