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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4220234     -138.7374374     0.3154140     0.0000000 138.7374374
cm-1   5707.5     5217.1     490.4      
eV -3766.655 0.708 -3765.947 -3775.238 0.647 -3774.591 8.583 0.061 8.644 0.000 3775.238
A scaling factor of 0.9473 was used for the vibrational zero-point energy (VZPE).